Idealized Molecular Geometry Library

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2-Acetamido-N-(pyridin-3-yl)cycloheptane-1-carboxamide [C15H21N3O2, symmetry: C1]

2-Acetamido-N-(pyridin-3-yl)cycloheptane-1-carboxamide, C₁₅H₂₁N₃O₂

Symmetry: C1
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d,p)
Date: Apr 1, 2022
Contributor: Ilia A. Guzei

Electron count : 148
Estimated fragment volume, Å³ : 385

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.225 0.006 O1 C11 O2 C19
DFIX 1.335 0.007 N3 C6 N3 C10
DFIX 1.379 0.008 N5 C19 N4 C11 C7 C8 C6 C7
DFIX 1.405 0.007 C8 C9 C9 C10 N4 C9
DFIX 1.473 0.007 N5 C18
DFIX 1.535 0.008 C19 C20 C15 C16 C11 C12 C14 C15 C16 C17 C13 C14 C17 C18 C12 C13
DFIX 1.565 0.008 C12 C18
DFIX 2.268 0.011 O2 N5
DFIX 2.296 0.011 O1 N4 C6 C10
DFIX 2.403 0.012 C6 C8 N3 C7 O2 C20 C8 C10 C7 C9 N4 C8 N3 C9 O1 C12
DFIX 2.443 0.012 N4 C12 N5 C20 N5 C17
DFIX 2.503 0.013 N4 C10 C11 C13 C18 C19 C9 C11 N5 C12
DFIX 2.546 0.013 C11 C18
DFIX 2.574 0.013 C13 C15 C16 C18
DFIX 2.617 0.013 C14 C16 C15 C17 C12 C14 C13 C18 C12 C17
DFIX 2.736 0.014 C7 C10 C6 C9
DFIX 2.792 0.014 N3 C8 N5 C11
DFIX 2.850 0.014 O2 C18
DFIX 2.917 0.015 O1 C10 O1 C13
DFIX 2.942 0.015 O1 C9

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -0.185322 -1.525745 1.043585
O2 8 0.330771 2.292260 -1.419955
N3 7 -4.364309 -1.179043 1.107206
N4 7 -1.202029 -0.362341 -0.649940
N5 7 1.082273 1.582029 0.598127
C6 6 -5.218237 -0.464469 0.372228
C7 6 -4.815022 0.309778 -0.714234
C8 6 -3.468421 0.339900 -1.045337
C9 6 -2.560194 -0.404031 -0.282599
C10 6 -3.065897 -1.154843 0.793430
C11 6 -0.111511 -0.882464 0.008770
C12 6 1.226601 -0.582209 -0.676958
C13 6 2.001242 -1.905640 -0.852079
C14 6 3.495232 -1.790423 -1.206352
C15 6 4.409796 -1.665470 0.022063
C16 6 4.304335 -0.350183 0.802849
C17 6 2.892184 0.063864 1.250816
C18 6 1.995909 0.542952 0.092917
C19 6 0.349585 2.404981 -0.196239
C20 6 -0.455222 3.476217 0.515664
H21 1 -6.263854 -0.513489 0.661260
H22 1 -5.539733 0.875218 -1.288194
H23 1 -3.117266 0.931454 -1.885365
H24 1 -2.397117 -1.740665 1.406986
H25 1 -0.981786 0.253757 -1.422616
H26 1 1.024090 -0.169285 -1.667115
H27 1 1.894708 -2.497671 0.061078
H28 1 1.487897 -2.469936 -1.637503
H29 1 3.669487 -0.959159 -1.901323
H30 1 3.784754 -2.695924 -1.749166
H31 1 5.451914 -1.794316 -0.291140
H32 1 4.189576 -2.501916 0.697095
H33 1 4.726840 0.464825 0.200943
H34 1 4.938697 -0.427162 1.692340
H35 1 3.007306 0.899954 1.949802
H36 1 2.399605 -0.742364 1.803010
H37 1 2.630918 1.036197 -0.649337
H38 1 1.004641 1.686184 1.597939
H39 1 -0.127837 4.452579 0.151997
H40 1 -1.507946 3.362535 0.249918
H41 1 -0.357306 3.449542 1.602415
FEND

FRAG 17
O1 8 -0.185322 -1.525745 1.043585
O2 8 0.330771 2.292260 -1.419955
N3 7 -4.364309 -1.179043 1.107206
N4 7 -1.202029 -0.362341 -0.649940
N5 7 1.082273 1.582029 0.598127
C6 6 -5.218237 -0.464469 0.372228
C7 6 -4.815022 0.309778 -0.714234
C8 6 -3.468421 0.339900 -1.045337
C9 6 -2.560194 -0.404031 -0.282599
C10 6 -3.065897 -1.154843 0.793430
C11 6 -0.111511 -0.882464 0.008770
C12 6 1.226601 -0.582209 -0.676958
C13 6 2.001242 -1.905640 -0.852079
C14 6 3.495232 -1.790423 -1.206352
C15 6 4.409796 -1.665470 0.022063
C16 6 4.304335 -0.350183 0.802849
C17 6 2.892184 0.063864 1.250816
C18 6 1.995909 0.542952 0.092917
C19 6 0.349585 2.404981 -0.196239
C20 6 -0.455222 3.476217 0.515664
FEND

Optimized distances shorter than 3 Angstroms
O1 N4 2.2924
O1 C9 2.9423
O1 C10 2.9151
O1 C11 1.2207
O1 C12 2.4174
O1 C13 2.9187
O1 H24 2.2517
O1 H27 2.4973
O1 H36 2.8058
O2 N5 2.2676
O2 C18 2.8498
O2 C19 1.2290
O2 C20 2.4013
O2 H25 2.4245
O2 H26 2.5692
O2 H37 2.7317
O2 H39 2.7108
O2 H40 2.7046
N3 C6 1.3342
N3 C7 2.3953
N3 C8 2.7827
N3 C9 2.4056
N3 C10 1.3360
N3 H21 2.0616
N3 H24 2.0676
N4 C8 2.4054
N4 C9 1.4076
N4 C10 2.4870
N4 C11 1.3761
N4 C12 2.4387
N4 H23 2.6207
N4 H24 2.7494
N4 H25 1.0125
N4 H26 2.4551
N5 C11 2.8011
N5 C12 2.5161
N5 C17 2.4508
N5 C18 1.4730
N5 C19 1.3583
N5 C20 2.4410
N5 H26 2.8639
N5 H35 2.4491
N5 H36 2.9309
N5 H37 2.0621
N5 H38 1.0082
N5 H41 2.5629
C6 C7 1.3937
C6 C8 2.3913
C6 C9 2.7382
C6 C10 2.2993
C6 H21 1.0859
C6 H22 2.1576
C7 C8 1.3870
C7 C9 2.4042
C7 C10 2.7345
C7 H21 2.1608
C7 H22 1.0837
C7 H23 2.1542
C8 C9 1.4000
C8 C10 2.4036
C8 H22 2.1531
C8 H23 1.0858
C8 H25 2.5166
C9 C10 1.4062
C9 C11 2.5119
C9 H23 2.1593
C9 H24 2.1605
C9 H25 2.0552
C10 H24 1.0802
C11 C12 1.5333
C11 C13 2.5003
C11 C18 2.5456
C11 H24 2.8135
C11 H25 2.0242
C11 H26 2.1463
C11 H27 2.5761
C11 H28 2.7908
C12 C13 1.5434
C12 C14 2.6243
C12 C17 2.6283
C12 C18 1.5654
C12 H25 2.4763
C12 H26 1.0918
C12 H27 2.1587
C12 H28 2.1341
C12 H29 2.7584
C12 H36 2.7481
C12 H37 2.1429
C13 C14 1.5397
C13 C15 2.5735
C13 C18 2.6246
C13 H26 2.1527
C13 H27 1.0935
C13 H28 1.0949
C13 H29 2.1863
C13 H30 2.1471
C13 H32 2.7467
C13 H36 2.9260
C14 C15 1.5366
C14 C16 2.6011
C14 H26 2.9911
C14 H27 2.1606
C14 H28 2.1626
C14 H29 1.0974
C14 H30 1.0947
C14 H31 2.1601
C14 H32 2.1474
C14 H33 2.9298
C15 C16 1.5332
C15 C17 2.6084
C15 H27 2.6495
C15 H29 2.1786
C15 H30 2.1424
C15 H31 1.0958
C15 H32 1.0972
C15 H33 2.1612
C15 H34 2.1455
C15 H36 2.8399
C16 C17 1.5383
C16 C18 2.5750
C16 H29 2.8437
C16 H31 2.1446
C16 H32 2.1574
C16 H33 1.0977
C16 H34 1.0952
C16 H35 2.1356
C16 H36 2.1868
C16 H37 2.6137
C17 C18 1.5406
C17 H27 2.9953
C17 H32 2.9280
C17 H33 2.1515
C17 H34 2.1504
C17 H35 1.0958
C17 H36 1.0943
C17 H37 2.1504
C17 H38 2.5130
C18 C19 2.5022
C18 H26 2.1329
C18 H33 2.7342
C18 H35 2.1444
C18 H36 2.1770
C18 H37 1.0943
C18 H38 2.1342
C19 C20 1.5173
C19 H25 2.8115
C19 H37 2.6988
C19 H38 2.0408
C19 H39 2.1312
C19 H40 2.1369
C19 H41 2.1968
C20 H38 2.5508
C20 H39 1.0921
C20 H40 1.0917
C20 H41 1.0915
H21 H22 2.5006
H22 H23 2.4956
H23 H25 2.2877
H25 H26 2.0645
H26 H28 2.3471
H26 H29 2.7707
H26 H37 2.2519
H27 H28 1.7468
H27 H30 2.6246
H27 H32 2.3814
H27 H36 2.5240
H28 H29 2.6667
H28 H30 2.3106
H29 H30 1.7472
H29 H31 2.5431
H29 H33 2.7505
H29 H37 2.5744
H30 H31 2.3913
H30 H32 2.4871
H31 H32 1.7524
H31 H33 2.4231
H31 H34 2.4631
H32 H34 2.4200
H32 H36 2.7428
H33 H34 1.7507
H33 H35 2.4909
H33 H37 2.3329
H34 H35 2.3575
H34 H36 2.5610
H35 H36 1.7573
H35 H37 2.6298
H35 H38 2.1801
H36 H38 2.8082
H37 H38 2.8491
H38 H41 2.2281
H39 H40 1.7614
H39 H41 1.7783
H40 H41 1.7779

Acetate [C2H3O2-, symmetry: Cs]

Acetate, C₂H₃O₂^–

Acetate

Symmetry: C_S
Optimization program: Gaussian(R) 03
Level of theory: b3lyp/6-31+g(d)
Date: Mar 12, 2014
Contributor: Ilia A. Guzei

Electron count : 32
Estimated fragment volume, Å³ : 71

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.262 0.006 O1 C3 O2 C3
DFIX 1.563 0.008 C3 C4
DFIX 2.276 0.011 O1 O2
DFIX 2.397 0.012 O1 C4 O2 C4

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -0.047364 -0.011223 -0.082683
O2 8 -0.047364 -0.011223 2.192793
C3 6 0.498976 0.008015 1.055055
C4 6 2.062240 0.018137 1.055055
H5 1 2.423210 -1.021377 1.055055
H6 1 2.455961 0.508140 0.155486
H7 1 2.455961 0.508140 1.954624
FEND

FRAG 17
O1 8 -0.047364 -0.011223 -0.082683
O2 8 -0.047364 -0.011223 2.192793
C3 6 0.498976 0.008015 1.055055
C4 6 2.062240 0.018137 1.055055
FEND

Optimized distances shorter than 3 Angstroms
O1 O2 2.2755
O1 C3 1.2623
O1 C4 2.3970
O1 H5 2.9015
O1 H6 2.5677
O2 C3 1.2623
O2 C4 2.3970
O2 H5 2.9015
O2 H7 2.5677
C3 C4 1.5633
C3 H5 2.1823
C3 H6 2.2111
C3 H7 2.2111
C4 H5 1.1004
C4 H6 1.0974
C4 H7 1.0974
H5 H6 1.7747
H5 H7 1.7747
H6 H7 1.7991

Acetone [C3H6O, symmetry: Cs*]

Acetone, C₃H₆O

Acetone

Symmetry: C₂. This symmetry is lower than the idealized C_2v that results in a transition state geometries. C₂ produces an optimized geometry without imaginary frequencies.
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(d)
Date: March 15, 2010
Contributor: Ilia A. Guzei

Electron count : 32
Estimated fragment volume, Å³ : 86

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.208 0.006 O1 C2
DFIX 1.509 0.008 C2 C1 C2 C3
DFIX 2.379 0.012 O1 C1 O1 C3
DFIX 2.564 0.013 C1 C3

Idealized geometry with and without H atom(s)
FRAG 17
O1 3 0.000000 0.000000 1.410435
C2 1 0.000000 0.000000 0.202570
C1 1 0.054441 1.280662 -0.593303
H1 2 0.819862 1.230022 -1.373792
H2 2 -0.903132 1.438728 -1.101876
H3 2 0.249758 2.127047 0.064488
C3 1 -0.054441 -1.280662 -0.593303
H4 2 0.903132 -1.438728 -1.101876
H5 2 -0.249758 -2.127047 0.064488
H6 2 -0.819862 -1.230022 -1.373792
FEND

FRAG 17
O1 3 0.000000 0.000000 1.410435
C2 1 0.000000 0.000000 0.202570
C1 1 0.054441 1.280662 -0.593303
C3 1 -0.054441 -1.280662 -0.593303
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 1.2079
O1 C1 2.3787
O1 H3 2.5295
O1 C3 2.3787
O1 H5 2.5295
C2 C1 1.5088
C2 H1 2.1610
C2 H2 2.1418
C2 H3 2.1461
C2 C3 1.5088
C2 H4 2.1418
C2 H5 2.1461
C2 H6 2.1610
C1 H1 1.0943
C1 H2 1.0957
C1 H3 1.0896
C1 C3 2.5636
C1 H4 2.8938
C1 H6 2.7708
H1 H2 1.7568
H1 H3 1.7884
H1 C3 2.7708
H1 H4 2.6839
H1 H6 2.9564
H2 H3 1.7786
H2 C3 2.8938
H2 H6 2.6839
C3 H4 1.0957
C3 H5 1.0896
C3 H6 1.0943
H4 H5 1.7786
H4 H6 1.7568
H5 H6 1.7884

Acetonitrile [C2H3N, symmetry: C3v]

Acetonitrile, C₂H₃N

Symmetry: C_3v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: June 21, 2009
Contributor: Ilia A. Guzei

Electron count : 22
Estimated fragment volume, Å³ : 57

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.162 0.006 N1 C1
DFIX 1.453 0.007 C1 C2
DFIX 2.616 0.013 N1 C2

Idealized geometry with and without H atom(s)
FRAG 17
N1 3 0.000000 0.000000 1.439011
C1 1 0.000000 0.000000 0.276653
C2 1 0.000000 0.000000 -1.176783
H1 2 0.000000 1.029688 -1.557433
H2 2 -0.891736 -0.514844 -1.557433
H3 20 0.891736 -0.514844 -1.557433
FEND

FRAG 17
N1 3 0.000000 0.000000 1.439011
C1 1 0.000000 0.000000 0.276653
C2 1 0.000000 0.000000 -1.176783
FEND

Optimized distances shorter than 3 Angstroms
N1 C1 1.1624
N1 C2 2.6158
C1 C2 1.4534
C1 H1 2.1034
C1 H2 2.1034
C1 H3 2.1034
C2 H1 1.0978
C2 H2 1.0978
C2 H3 1.0978
H1 H2 1.7835
H1 H3 1.7835
H2 H3 1.7835

Adamantane [C10H16, symmetry: Td]

Adamantane, C₁₀H₁₆

Adamantane

Symmetry: TD
Optimization program: Gaussian(R) 03
Level of theory: rb3lyp/6-31+g
Date: Apr 23, 2020
Contributor: Ilia A. Guzei

Electron count : 76
Estimated fragment volume, Å³ : 220

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.551 0.008 C1 C2 C6 C7 C5 C6 C4 C5 C3 C10 C3 C4 C1 C8 C1 C9 C5 C9 C2 C3 C7 C10 C7 C8
DFIX 2.532 0.013 C6 C8 C6 C9 C6 C10 C8 C9 C2 C4 C8 C10 C2 C8 C2 C9 C2 C10 C4 C9 C4 C6 C4 C10 C1 C3 C1 C5 C5 C7 C3 C5 C1 C7 C3 C7
DFIX 2.970 0.015 C1 C4 C1 C6 C1 C10 C5 C8 C5 C10 C2 C7 C3 C8 C4 C7 C3 C9 C2 C5 C7 C9 C3 C6

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.011906 0.000000 -0.004210
C2 6 -0.009049 0.000000 1.546398
C3 6 1.451926 0.000000 2.065962
C4 6 2.182413 -1.265241 1.546398
C5 6 2.183842 -1.267716 -0.004210
C6 6 2.912901 0.000000 -0.519732
C7 6 2.183842 1.267716 -0.004210
C8 6 0.721439 1.265241 -0.519732
C9 6 0.721439 -1.265241 -0.519732
C10 6 2.182413 1.265241 1.546398
H11 1 -1.048745 0.000000 -0.370787
H12 1 -0.541959 -0.884994 1.923223
H13 1 -0.541959 0.884994 1.923223
H14 1 1.451926 0.000000 3.165695
H15 1 3.215296 -1.284259 1.923223
H16 1 1.682442 -2.169252 1.923223
H17 1 2.702261 -2.165645 -0.370787
H18 1 3.956763 0.000000 -0.173962
H19 1 2.934860 0.000000 -1.619151
H20 1 2.702261 2.165645 -0.370787
H21 1 0.710459 1.284259 -1.619151
H22 1 0.199508 2.169252 -0.173962
H23 1 0.199508 -2.169252 -0.173962
H24 1 0.710459 -1.284259 -1.619151
H25 1 3.215296 1.284259 1.923223
H26 1 1.682442 2.169252 1.923223
FEND

FRAG 17
C1 6 -0.011906 0.000000 -0.004210
C2 6 -0.009049 0.000000 1.546398
C3 6 1.451926 0.000000 2.065962
C4 6 2.182413 -1.265241 1.546398
C5 6 2.183842 -1.267716 -0.004210
C6 6 2.912901 0.000000 -0.519732
C7 6 2.183842 1.267716 -0.004210
C8 6 0.721439 1.265241 -0.519732
C9 6 0.721439 -1.265241 -0.519732
C10 6 2.182413 1.265241 1.546398
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5506
C1 C3 2.5354
C1 C4 2.9699
C1 C5 2.5354
C1 C6 2.9699
C1 C7 2.5354
C1 C8 1.5506
C1 C9 1.5506
C1 C10 2.9699
C1 H11 1.0997
C1 H12 2.1861
C1 H13 2.1861
C1 H21 2.1861
C1 H22 2.1861
C1 H23 2.1861
C1 H24 2.1861
C2 C3 1.5506
C2 C4 2.5305
C2 C5 2.9699
C2 C7 2.9699
C2 C8 2.5305
C2 C9 2.5305
C2 C10 2.5305
C2 H11 2.1810
C2 H12 1.0996
C2 H13 1.0996
C2 H14 2.1810
C2 H16 2.7765
C2 H22 2.7765
C2 H23 2.7765
C2 H26 2.7765
C3 C4 1.5506
C3 C5 2.5354
C3 C6 2.9699
C3 C7 2.5354
C3 C8 2.9699
C3 C9 2.9699
C3 C10 1.5506
C3 H12 2.1861
C3 H13 2.1861
C3 H14 1.0997
C3 H15 2.1861
C3 H16 2.1861
C3 H25 2.1861
C3 H26 2.1861
C4 C5 1.5506
C4 C6 2.5305
C4 C7 2.9699
C4 C9 2.5305
C4 C10 2.5305
C4 H12 2.7765
C4 H14 2.1810
C4 H15 1.0996
C4 H16 1.0996
C4 H17 2.1810
C4 H18 2.7765
C4 H23 2.7765
C4 H25 2.7765
C5 C6 1.5506
C5 C7 2.5354
C5 C8 2.9699
C5 C9 1.5506
C5 C10 2.9699
C5 H15 2.1861
C5 H16 2.1861
C5 H17 1.0997
C5 H18 2.1861
C5 H19 2.1861
C5 H23 2.1861
C5 H24 2.1861
C6 C7 1.5506
C6 C8 2.5305
C6 C9 2.5305
C6 C10 2.5305
C6 H15 2.7765
C6 H17 2.1810
C6 H18 1.0996
C6 H19 1.0996
C6 H20 2.1810
C6 H21 2.7765
C6 H24 2.7765
C6 H25 2.7765
C7 C8 1.5506
C7 C9 2.9699
C7 C10 1.5506
C7 H18 2.1861
C7 H19 2.1861
C7 H20 1.0997
C7 H21 2.1861
C7 H22 2.1861
C7 H25 2.1861
C7 H26 2.1861
C8 C9 2.5305
C8 C10 2.5305
C8 H11 2.1810
C8 H13 2.7765
C8 H19 2.7765
C8 H20 2.1810
C8 H21 1.0996
C8 H22 1.0996
C8 H24 2.7765
C8 H26 2.7765
C9 H11 2.1810
C9 H12 2.7765
C9 H16 2.7765
C9 H17 2.1810
C9 H19 2.7765
C9 H21 2.7765
C9 H23 1.0996
C9 H24 1.0996
C10 H13 2.7765
C10 H14 2.1810
C10 H15 2.7765
C10 H18 2.7765
C10 H20 2.1810
C10 H22 2.7765
C10 H25 1.0996
C10 H26 1.0996
H11 H12 2.5105
H11 H13 2.5105
H11 H21 2.5105
H11 H22 2.5105
H11 H23 2.5105
H11 H24 2.5105
H12 H13 1.7700
H12 H14 2.5105
H12 H16 2.5685
H12 H23 2.5685
H13 H14 2.5105
H13 H22 2.5685
H13 H26 2.5685
H14 H15 2.5105
H14 H16 2.5105
H14 H25 2.5105
H14 H26 2.5105
H15 H16 1.7700
H15 H17 2.5105
H15 H18 2.5685
H15 H25 2.5685
H16 H17 2.5105
H16 H23 2.5685
H17 H18 2.5105
H17 H19 2.5105
H17 H23 2.5105
H17 H24 2.5105
H18 H19 1.7700
H18 H20 2.5105
H18 H25 2.5685
H19 H20 2.5105
H19 H21 2.5685
H19 H24 2.5685
H20 H21 2.5105
H20 H22 2.5105
H20 H25 2.5105
H20 H26 2.5105
H21 H22 1.7700
H21 H24 2.5685
H22 H26 2.5685
H23 H24 1.7700
H25 H26 1.7700

Ammonium cation [NH4+, symmetry: Td]

Ammonium cation, NH₄⁺

Ammonium

Symmetry: T_d
Optimization program: Gaussian03
Level of theory: 6-311++G(3df,2pd)
Date: August 9, 2019
Contributor: Ilia A. Guzei

Electron count : 10
Estimated fragment volume, Å³ : 34

Idealized geometry
FRAG 17
N1 7 0.000000 0.000000 0.000000
H2 1 0.591176 0.591176 0.591176
H3 1 -0.591176 -0.591176 0.591176
H4 1 -0.591176 0.591176 -0.591176
H5 1 0.591176 -0.591176 -0.591176
FEND

Optimized distances shorter than 3 Angstroms
N1 H2 1.0239
N1 H3 1.0239
N1 H4 1.0239
N1 H5 1.0239
H2 H3 1.6721
H2 H4 1.6721
H2 H5 1.6721
H3 H4 1.6721
H3 H5 1.6721
H4 H5 1.6721

(1‐Aminoethylidene)azanium, C2H7N2+

(1‐Aminoethylidene)azanium, C₂H₇N₂⁺

Symmetry: Cs
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+G(2d,p)
Date: Sep 17, 2021
Contributor: Ilia A. Guzei

Electron count : 32
Estimated fragment volume, Å³ : 91

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.319 0.007 C2 N4 C2 N3
DFIX 1.493 0.007 C1 C2
DFIX 2.297 0.011 N3 N4
DFIX 2.430 0.012 C1 N3 C1 N4

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -1.339475 -0.431483 2.220418
C2 6 -0.851750 0.273991 0.998289
N3 7 -0.644128 -0.413609 -0.107730
N4 7 -0.660665 1.578277 1.035423
H5 1 -0.987321 -1.461899 2.244398
H6 1 -1.007692 0.076566 3.124765
H7 1 -2.433428 -0.440834 2.210251
H8 1 -0.346056 0.015627 -0.973829
H9 1 -0.789198 -1.412645 -0.119692
H10 1 -0.364854 2.113452 0.229620
H11 1 -0.821175 2.091178 1.890081
FEND

FRAG 17
C1 6 -1.339475 -0.431483 2.220418
C2 6 -0.851750 0.273991 0.998289
N3 7 -0.644128 -0.413609 -0.107730
N4 7 -0.660665 1.578277 1.035423
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.4930
C1 N3 2.4298
C1 N4 2.4298
C1 H5 1.0892
C1 H6 1.0891
C1 H7 1.0940
C1 H9 2.5965
C1 H11 2.5965
C2 N3 1.3188
C2 N4 1.3187
C2 H5 2.1411
C2 H6 2.1413
C2 H7 2.1170
C2 H8 2.0522
C2 H9 2.0245
C2 H10 2.0522
C2 H11 2.0244
N3 N4 2.2967
N3 H5 2.5979
N3 H7 2.9284
N3 H8 1.0115
N3 H9 1.0096
N3 H10 2.5647
N4 H6 2.5963
N4 H7 2.9325
N4 H8 2.5648
N4 H10 1.0116
N4 H11 1.0096
H5 H6 1.7727
H5 H7 1.7706
H5 H9 2.3729
H6 H7 1.7711
H6 H11 2.3702
H8 H9 1.7222
H8 H10 2.4186
H10 H11 1.7222

Aniline [C6H7N, symmetry: CS*]

Aniline,C₆H₇N

Aniline

Symmetry: C_S [This geometry is >5 kcal/mol more stable than the C_Sgeometry with the symmetry plane perpendicular to the Ph ring plane].
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d,p)
Date: Apr 30, 2020
Contributor: Ilia A. Guzei

Electron count : 50
Estimated fragment volume, Å³ : 133

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.397 0.007 C3 C4 C6 C7 C4 C5 C5 C6 N1 C2 C2 C3 C2 C7
DFIX 2.422 0.012 C4 C6 C3 C7 C3 C5 C5 C7 C2 C4 C2 C6 N1 C3 N1 C7
DFIX 2.780 0.014 C3 C6 C4 C7
DFIX 2.817 0.014 C2 C5

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 0.000029 0.001152 0.003243
C2 6 0.000029 0.001142 1.401224
C3 6 1.206675 0.001220 2.116989
C4 6 1.202701 0.057689 3.507104
C5 6 0.002935 0.116477 4.215540
C6 6 -1.198268 0.118198 3.507104
C7 6 -1.205081 0.062002 2.116989
H8 1 0.828500 -0.374060 -0.434335
H9 1 -0.846290 -0.331851 -0.434335
H10 1 2.148160 -0.038599 1.577991
H11 1 2.147510 0.055139 4.039795
H12 1 0.004026 0.159737 5.297987
H13 1 -2.142007 0.163244 4.039795
H14 1 -2.147377 0.069659 1.577991
FEND

FRAG 17
N1 7 0.000029 0.001152 0.003243
C2 6 0.000029 0.001142 1.401224
C3 6 1.206675 0.001220 2.116989
C4 6 1.202701 0.057689 3.507104
C5 6 0.002935 0.116477 4.215540
C6 6 -1.198268 0.118198 3.507104
C7 6 -1.205081 0.062002 2.116989
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.3980
N1 C3 2.4339
N1 C7 2.4339
N1 H8 1.0093
N1 H9 1.0093
N1 H10 2.6638
N1 H14 2.6638
C2 C3 1.4030
C2 C4 2.4258
C2 C5 2.8167
C2 C6 2.4258
C2 C7 1.4030
C2 H8 2.0485
C2 H9 2.0485
C2 H10 2.1558
C2 H14 2.1558
C3 C4 1.3913
C3 C5 2.4220
C3 C6 2.7803
C3 C7 2.4125
C3 H8 2.6064
C3 H10 1.0856
C3 H11 2.1413
C4 C5 1.3946
C4 C6 2.4017
C4 C7 2.7803
C4 H10 2.1505
C4 H11 1.0846
C4 H12 2.1574
C5 C6 1.3946
C5 C7 2.4220
C5 H11 2.1526
C5 H12 1.0833
C5 H13 2.1526
C6 C7 1.3913
C6 H12 2.1574
C6 H13 1.0846
C6 H14 2.1505
C7 H9 2.6064
C7 H13 2.1413
C7 H14 1.0856
H8 H9 1.6753
H8 H10 2.4297
H9 H14 2.4297
H10 H11 2.4636
H11 H12 2.4877
H12 H13 2.4877
H13 H14 2.4636

Benzene [C6H6, symmetry: D6h]

Benzene, C₆H₆

Benzene

Symmetry: D_6h
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(d)
Date: April 15, 2010
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 114

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.394 0.007 C1 C2 C1 C6 C2 C3 C3 C4 C4 C5 C5 C6
DFIX 2.415 0.012 C1 C3 C1 C5 C2 C4 C2 C6 C3 C5 C4 C6
DFIX 2.789 0.014 C1 C4 C2 C5 C3 C6

Idealized geometry with and without H atom(s)
FRAG 17
C1 1 0.000517 0.000000 0.000299
C2 1 0.000517 0.000000 1.394692
C3 1 1.208097 0.000000 2.091889
C4 1 2.415677 0.000000 1.394692
C5 1 2.415677 0.000000 0.000299
C6 1 1.208097 0.000000 -0.696898
H1 2 -0.939430 0.000000 -0.542380
H2 2 -0.939430 0.000000 1.937371
H3 2 1.208097 0.000000 3.177246
H4 2 3.355625 0.000000 1.937371
H5 2 3.355625 0.000000 -0.542380
H6 2 1.208097 0.000000 -1.782255
FEND

FRAG 17
C1 1 0.000517 0.000000 0.000299
C2 1 0.000517 0.000000 1.394692
C3 1 1.208097 0.000000 2.091889
C4 1 2.415677 0.000000 1.394692
C5 1 2.415677 0.000000 0.000299
C6 1 1.208097 0.000000 -0.696898
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.3944
C1 C3 2.4152
C1 C4 2.7888
C1 C5 2.4152
C1 C6 1.3944
C1 H1 1.0854
C1 H2 2.1531
C1 H6 2.1531
C2 C3 1.3944
C2 C4 2.4152
C2 C5 2.7888
C2 C6 2.4152
C2 H1 2.1531
C2 H2 1.0854
C2 H3 2.1531
C3 C4 1.3944
C3 C5 2.4152
C3 C6 2.7888
C3 H2 2.1531
C3 H3 1.0854
C3 H4 2.1531
C4 C5 1.3944
C4 C6 2.4152
C4 H3 2.1531
C4 H4 1.0854
C4 H5 2.1531
C5 C6 1.3944
C5 H4 2.1531
C5 H5 1.0854
C5 H6 2.1531
C6 H1 2.1531
C6 H5 2.1531
C6 H6 1.0854
H1 H2 2.4798
H1 H6 2.4798
H2 H3 2.4798
H3 H4 2.4798
H4 H5 2.4798
H5 H6 2.4798

Benzoate [C7H5O2-, symmetry: C2v]

Benzoate [C₇H₅O₂]^–

Symmetry: C2v
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d)
Date: Sep 9, 2021
Contributor: Ilia A. Guzei

Electron count : 64
Estimated fragment volume, Å³ : 151

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.253 0.006 O1 C3 O2 C3
DFIX 1.397 0.007 C5 C6 C8 C9 C6 C7 C7 C8 C4 C5 C4 C9
DFIX 1.555 0.008 C3 C4
DFIX 2.267 0.011 O1 O2
DFIX 2.378 0.012 O1 C4 O2 C4
DFIX 2.420 0.012 C5 C9 C6 C8 C5 C7 C7 C9 C4 C6 C4 C8
DFIX 2.570 0.013 C3 C5 C3 C9
DFIX 2.782 0.014 C5 C8 C6 C9
DFIX 2.812 0.014 O1 C9 O2 C5 C4 C7

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 0.004552 0.624324 0.126036
O2 8 -0.001261 -0.679991 1.979974
C3 6 0.536160 -0.005362 1.070488
C4 6 2.088829 0.059974 1.121356
C5 6 2.802286 -0.601210 2.126712
C6 6 4.195704 -0.545087 2.176143
C7 6 4.903053 0.178608 1.213592
C8 6 4.201813 0.842830 0.204811
C9 6 2.808364 0.781474 0.162898
H10 1 2.230013 -1.156539 2.862406
H11 1 4.733969 -1.065670 2.965873
H12 1 5.989244 0.224406 1.249200
H13 1 4.744874 1.409014 -0.549462
H14 1 2.240722 1.288750 -0.610137
FEND

FRAG 17
O1 8 0.004552 0.624324 0.126036
O2 8 -0.001261 -0.679991 1.979974
C3 6 0.536160 -0.005362 1.070488
C4 6 2.088829 0.059974 1.121356
C5 6 2.802286 -0.601210 2.126712
C6 6 4.195704 -0.545087 2.176143
C7 6 4.903053 0.178608 1.213592
C8 6 4.201813 0.842830 0.204811
C9 6 2.808364 0.781474 0.162898
FEND

Optimized distances shorter than 3 Angstroms
O1 O2 2.2668
O1 C3 1.2534
O1 C4 2.3777
O1 C9 2.8085
O1 H14 2.4462
O2 C3 1.2534
O2 C4 2.3777
O2 C5 2.8085
O2 H10 2.4463
C3 C4 1.5549
C3 C5 2.5702
C3 C9 2.5702
C3 H10 2.7213
C3 H14 2.7212
C4 C5 1.3989
C4 C6 2.4326
C4 C7 2.8182
C4 C8 2.4326
C4 C9 1.3989
C4 H10 2.1286
C4 H14 2.1286
C5 C6 1.3954
C5 C7 2.4197
C5 C8 2.7817
C5 C9 2.4018
C5 H10 1.0850
C5 H11 2.1567
C6 C7 1.3966
C6 C8 2.4109
C6 C9 2.7817
C6 H10 2.1700
C6 H11 1.0883
C6 H12 2.1606
C7 C8 1.3966
C7 C9 2.4197
C7 H11 2.1558
C7 H12 1.0877
C7 H13 2.1558
C8 C9 1.3954
C8 H12 2.1606
C8 H13 1.0883
C8 H14 2.1700
C9 H13 2.1567
C9 H14 1.0850
H10 H11 2.5077
H11 H12 2.4874
H12 H13 2.4874
H13 H14 2.5078

Benzoquinone [C6H4O2, symmetry: D2h]

Benzoquinone, C₆H₄O₂

Benzoquinone

Symmetry: D_2h
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: February 6, 2020
Contributor: Ilia A. Guzei

Electron count : 56
Estimated fragment volume, Å³ : 132

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 2.671008 0.000000 0.000000
O2 8 -2.671008 0.000000 0.000000
C3 6 1.443969 0.000000 0.000000
C4 6 0.672465 -1.270694 0.000000
C5 6 -0.672465 -1.270694 0.000000
C6 6 -1.443969 0.000000 0.000000
C7 6 -0.672465 1.270694 0.000000
C8 6 0.672465 1.270694 0.000000
H9 1 1.259155 -2.185636 0.000000
H10 1 -1.259155 -2.185636 0.000000
H11 1 -1.259155 2.185636 0.000000
H12 1 1.259155 2.185636 0.000000
FEND

FRAG 17
O1 8 2.671008 0.000000 0.000000
O2 8 -2.671008 0.000000 0.000000
C3 6 1.443969 0.000000 0.000000
C4 6 0.672465 -1.270694 0.000000
C5 6 -0.672465 -1.270694 0.000000
C6 6 -1.443969 0.000000 0.000000
C7 6 -0.672465 1.270694 0.000000
C8 6 0.672465 1.270694 0.000000
FEND

Optimized distances shorter than 3 Angstroms
O1 C3 1.2270
O1 C4 2.3683
O1 C8 2.3683
O1 H9 2.6020
O1 H12 2.6020
O2 C5 2.3683
O2 C6 1.2270
O2 C7 2.3683
O2 H10 2.6020
O2 H11 2.6020
C3 C4 1.4866
C3 C5 2.4686
C3 C6 2.8879
C3 C7 2.4686
C3 C8 1.4866
C3 H9 2.1934
C3 H12 2.1934
C4 C5 1.3449
C4 C6 2.4686
C4 C7 2.8753
C4 C8 2.5414
C4 H9 1.0869
C4 H10 2.1374
C5 C6 1.4866
C5 C7 2.5414
C5 C8 2.8753
C5 H9 2.1374
C5 H10 1.0869
C6 C7 1.4866
C6 C8 2.4686
C6 H10 2.1934
C6 H11 2.1934
C7 C8 1.3449
C7 H11 1.0869
C7 H12 2.1374
C8 H11 2.1374
C8 H12 1.0869
H9 H10 2.5183
H11 H12 2.5183

1,3-bis(trifluoromethyl)benzene [C8H4F6, symmetry: C2]

1,3-bis(trifluoromethyl)benzene, C₈H₄F₆

1,3-bis(trifluoromethyl)benzene

Symmetry: C₂
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: July 31, 2019
Contributor: Ilia A. Guzei

Electron count : 106
Estimated fragment volume, Å³ : 216

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.000000 0.000000 -0.403386
C2 6 0.035565 1.205268 0.301704
C3 6 0.034166 1.209444 1.700382
C4 6 0.000000 0.000000 2.395451
C5 6 -0.034166 -1.209444 1.700382
C6 6 -0.035565 -1.205268 0.301704
C7 6 0.019643 2.512424 -0.450466
C8 6 -0.019643 -2.512424 -0.450466
F9 9 0.673840 3.492481 0.219352
F10 9 0.593138 2.408349 -1.672629
F11 9 -1.249330 2.959520 -0.651390
F12 9 -0.593138 -2.408349 -1.672629
F13 9 -0.673840 -3.492481 0.219352
F14 9 1.249330 -2.959520 -0.651390
H15 1 0.000000 0.000000 -1.487721
H16 1 0.063387 2.150377 2.240344
H17 1 0.000000 0.000000 3.481341
H18 1 -0.063387 -2.150377 2.240344
FEND

FRAG 17
C1 6 0.000000 0.000000 -0.403386
C2 6 0.035565 1.205268 0.301704
C3 6 0.034166 1.209444 1.700382
C4 6 0.000000 0.000000 2.395451
C5 6 -0.034166 -1.209444 1.700382
C6 6 -0.035565 -1.205268 0.301704
C7 6 0.019643 2.512424 -0.450466
C8 6 -0.019643 -2.512424 -0.450466
F9 9 0.673840 3.492481 0.219352
F10 9 0.593138 2.408349 -1.672629
F11 9 -1.249330 2.959520 -0.651390
F12 9 -0.593138 -2.408349 -1.672629
F13 9 -0.673840 -3.492481 0.219352
F14 9 1.249330 -2.959520 -0.651390
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.3968
C1 C3 2.4269
C1 C4 2.7988
C1 C5 2.4269
C1 C6 1.3968
C1 C7 2.5129
C1 C8 2.5129
C1 F10 2.7862
C1 F12 2.7862
C1 H15 1.0843
C2 C3 1.3987
C2 C4 2.4161
C2 C5 2.7914
C2 C6 2.4116
C2 C7 1.5082
C2 F9 2.3760
C2 F10 2.3783
C2 F11 2.3742
C2 H15 2.1578
C2 H16 2.1569
C3 C4 1.3954
C3 C5 2.4199
C3 C6 2.7914
C3 C7 2.5148
C3 F9 2.7955
C3 H16 1.0853
C3 H17 2.1531
C4 C5 1.3954
C4 C6 2.4161
C4 H16 2.1569
C4 H17 1.0859
C4 H18 2.1569
C5 C6 1.3987
C5 C8 2.5148
C5 F13 2.7955
C5 H17 2.1531
C5 H18 1.0853
C6 C8 1.5082
C6 F12 2.3783
C6 F13 2.3760
C6 F14 2.3742
C6 H15 2.1578
C6 H18 2.1569
C7 F9 1.3554
C7 F10 1.3540
C7 F11 1.3604
C7 H15 2.7182
C7 H16 2.7154
C8 F12 1.3540
C8 F13 1.3554
C8 F14 1.3604
C8 H15 2.7182
C8 H18 2.7154
F9 F10 2.1821
F9 F11 2.1773
F9 H16 2.5017
F10 F11 2.1775
F10 H15 2.4872
F12 F13 2.1821
F12 F14 2.1775
F12 H15 2.4872
F13 F14 2.1773
F13 H18 2.5017
H16 H17 2.4836
H17 H18 2.4836

n-Butane [C4H10, symmetry: C2h]

n-Butane [C₄H₁₀, antiperiplanar geometry]

Symmetry: C_2h
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Mar 31, 2022
Contributor: Ilia A. Guzei

Electron count : 34
Estimated fragment volume, Å3 : 106

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -3.848016 0.227949 -3.013261
C2 6 -3.528220 1.024056 -1.742285
C3 6 -4.315811 0.549669 -0.513333
C4 6 -3.996014 1.345777 0.757643
H5 1 -3.269645 0.591372 -3.871593
H6 1 -4.912250 0.305299 -3.271738
H7 1 -3.616275 -0.837183 -2.882203
H8 1 -2.451127 0.956119 -1.528735
H9 1 -3.737524 2.090158 -1.915392
H10 1 -5.392904 0.617606 -0.726882
H11 1 -4.106506 -0.516433 -0.340226
H12 1 -2.931781 1.268426 1.016120
H13 1 -4.574386 0.982353 1.615975
H14 1 -4.227756 2.410908 0.626585
FEND

FRAG 17
C1 6 -3.848016 0.227949 -3.013261
C2 6 -3.528220 1.024056 -1.742285
C3 6 -4.315811 0.549669 -0.513333
C4 6 -3.996014 1.345777 0.757643
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5334
C1 C3 2.5636
C1 H5 1.0970
C1 H6 1.0979
C1 H7 1.0979
C1 H8 2.1646
C1 H9 2.1646
C1 H10 2.7868
C1 H11 2.7868
C2 C3 1.5348
C2 C4 2.5636
C2 H5 2.1882
C2 H6 2.1843
C2 H7 2.1843
C2 H8 1.1002
C2 H9 1.1002
C2 H10 2.1618
C2 H11 2.1618
C2 H12 2.8327
C2 H14 2.8327
C3 C4 1.5334
C3 H6 2.8327
C3 H7 2.8327
C3 H8 2.1618
C3 H9 2.1618
C3 H10 1.1002
C3 H11 1.1002
C3 H12 2.1843
C3 H13 2.1882
C3 H14 2.1843
C4 H8 2.7868
C4 H9 2.7868
C4 H10 2.1646
C4 H11 2.1646
C4 H12 1.0979
C4 H13 1.0970
C4 H14 1.0979
H5 H6 1.7720
H5 H7 1.7720
H5 H8 2.5084
H5 H9 2.5084
H6 H7 1.7710
H6 H9 2.5309
H6 H10 2.6086
H7 H8 2.5309
H7 H11 2.6086
H8 H9 1.7579
H8 H11 2.5142
H8 H12 2.6086
H9 H10 2.5142
H9 H14 2.6086
H10 H11 1.7579
H10 H13 2.5084
H10 H14 2.5309
H11 H12 2.5309
H11 H13 2.5084
H12 H13 1.7720
H12 H14 1.7710
H13 H14 1.7720

n-Butane [C4H10, symmetry: C2, synclinal]

n-Butane [C₄H₁₀, synclinal geometry, symmetry C2]

Symmetry: C₂
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Mar 31, 2022
Contributor: Ilia A. Guzei

Electron count : 34
Estimated fragment volume, Å3 : 106

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -3.383869 0.108707 -2.618787
C2 6 -3.869949 1.314116 -1.803061
C3 6 -4.385414 0.965460 -0.395941
C4 6 -3.315531 0.409791 0.553416
H5 1 -3.082477 0.412134 -3.628784
H6 1 -4.176985 -0.644012 -2.721124
H7 1 -2.520356 -0.380333 -2.152843
H8 1 -3.055195 2.048532 -1.715968
H9 1 -4.675057 1.816854 -2.357207
H10 1 -4.822842 1.869054 0.051493
H11 1 -5.208030 0.239943 -0.483709
H12 1 -2.905635 -0.542444 0.196834
H13 1 -3.729469 0.233747 1.553747
H14 1 -2.478680 1.113011 0.659509
FEND

FRAG 17
C1 6 -3.383869 0.108707 -2.618787
C2 6 -3.869949 1.314116 -1.803061
C3 6 -4.385414 0.965460 -0.395941
C4 6 -3.315531 0.409791 0.553416
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5345
C1 C3 2.5842
C1 H5 1.0968
C1 H6 1.0982
C1 H7 1.0963
C1 H8 2.1647
C1 H9 2.1572
C1 H11 2.8113
C1 H12 2.9292
C2 C3 1.5386
C2 C4 2.5842
C2 H5 2.1833
C2 H6 2.1843
C2 H7 2.1943
C2 H8 1.1004
C2 H9 1.0991
C2 H10 2.1576
C2 H11 2.1645
C2 H12 2.8942
C2 H14 2.8355
C3 C4 1.5345
C3 H6 2.8355
C3 H7 2.8942
C3 H8 2.1645
C3 H9 2.1576
C3 H10 1.0991
C3 H11 1.1004
C3 H12 2.1943
C3 H13 2.1833
C3 H14 2.1843
C4 H7 2.9292
C4 H8 2.8113
C4 H10 2.1572
C4 H11 2.1647
C4 H12 1.0963
C4 H13 1.0968
C4 H14 1.0982
H5 H6 1.7712
H5 H7 1.7670
H5 H8 2.5174
H5 H9 2.4752
H6 H7 1.7711
H6 H9 2.5370
H6 H11 2.6173
H7 H8 2.5251
H7 H12 2.3866
H8 H9 1.7575
H8 H10 2.5061
H8 H14 2.6173
H9 H10 2.4138
H9 H11 2.5061
H10 H11 1.7575
H10 H13 2.4752
H10 H14 2.5370
H11 H12 2.5251
H11 H13 2.5174
H12 H13 1.7670
H12 H14 1.7711
H13 H14 1.7712

n-Butanol [C4H10O, symmetry CS]

n-Butanol, C₄H₁₀O

Symmetry: C_S
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Jul 18, 2022
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 120

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.432 0.007 O1 C2
DFIX 1.530 0.008 C2 C3 C4 C5 C3 C4
DFIX 2.393 0.012 O1 C3
DFIX 2.553 0.013 C2 C4 C3 C5

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 2.425079 -0.435256 0.000000
C2 6 1.319448 0.474307 0.000000
C3 6 0.033980 -0.341851 0.000000
C4 6 -1.229055 0.529718 0.000000
C5 6 -2.522429 -0.294072 0.000000
H6 1 3.251788 0.070411 0.000000
H7 1 1.355857 1.121975 -0.890491
H8 1 1.355857 1.121975 0.890491
H9 1 0.037512 -0.998409 -0.880946
H10 1 0.037512 -0.998409 0.880946
H11 1 -1.219357 1.190330 0.879417
H12 1 -1.219357 1.190330 -0.879417
H13 1 -3.407654 0.353207 0.000000
H14 1 -2.580866 -0.939817 -0.885398
H15 1 -2.580866 -0.939817 0.885398
FEND

FRAG 17
O1 8 2.425079 -0.435256 0.000000
C2 6 1.319448 0.474307 0.000000
C3 6 0.033980 -0.341851 0.000000
C4 6 -1.229055 0.529718 0.000000
C5 6 -2.522429 -0.294072 0.000000
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 1.4317
O1 C3 2.3929
O1 H6 0.9691
O1 H7 2.0883
O1 H8 2.0883
O1 H9 2.6065
O1 H10 2.6065
C2 C3 1.5227
C2 C4 2.5491
C2 H6 1.9741
C2 H7 1.1017
C2 H8 1.1017
C2 H9 2.1420
C2 H10 2.1420
C2 H11 2.7806
C2 H12 2.7806
C3 C4 1.5346
C3 C5 2.5569
C3 H7 2.1641
C3 H8 2.1641
C3 H9 1.0987
C3 H10 1.0987
C3 H11 2.1661
C3 H12 2.1661
C3 H14 2.8247
C3 H15 2.8247
C4 C5 1.5334
C4 H7 2.7974
C4 H8 2.7974
C4 H9 2.1715
C4 H10 2.1715
C4 H11 1.0999
C4 H12 1.0999
C4 H13 2.1857
C4 H14 2.1842
C4 H15 2.1842
C5 H9 2.7974
C5 H10 2.7974
C5 H11 2.1621
C5 H12 2.1621
C5 H13 1.0966
C5 H14 1.0974
C5 H15 1.0974
H6 H7 2.3438
H6 H8 2.3438
H7 H8 1.7810
H7 H9 2.4968
H7 H12 2.5761
H8 H10 2.4968
H8 H11 2.5761
H9 H10 1.7619
H9 H12 2.5239
H9 H14 2.6190
H10 H11 2.5239
H10 H15 2.6190
H11 H12 1.7588
H11 H13 2.5026
H11 H15 2.5281
H12 H13 2.5026
H12 H14 2.5281
H13 H14 1.7718
H13 H15 1.7718
H14 H15 1.7708

Chlorobenzene [C6H5Cl, symmetry: C2v]

Chlorobenzene, C₆H₅Cl

Chlorobenzene

Symmetry: C_2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: March 6, 2019
Contributor: Ilia A. Guzei

Electron count : 58
Estimated fragment volume, Å³ : 123

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.394 0.007 C2 C3 C2 C7 C4 C5 C5 C6 C3 C4 C6 C7
DFIX 1.748 0.009 Cl1 C2
DFIX 2.415 0.012 C2 C4 C2 C6 C4 C6 C3 C5 C5 C7 C3 C7
DFIX 2.717 0.014 Cl1 C3 Cl1 C7
DFIX 2.788 0.014 C2 C5 C3 C6 C4 C7

Idealized geometry with and without H atom(s)ms
FRAG 17
Cl1 17 0.000000 0.000000 2.246933
C2   6 0.000000 0.000000 0.498774
C3   6 0.000000 -1.214529 -0.183798
C4   6 0.000000 -1.206279 -1.578550
C5   6 0.000000 0.000000 -2.278490
C6   6 0.000000 1.206279 -1.578550
C7   6 0.000000 1.214529 -0.183798
H8   1 0.000000 -2.145131 0.367324
H9   1 0.000000 -2.147149 -2.115280
H10 1 0.000000 0.000000 -3.361236
H11 1 0.000000 2.147149 -2.115280
H12 1 0.000000 2.145131 0.367324
FEND

FRAG 17
Cl1 17 0.000000 0.000000 2.246933
C2   6 0.000000 0.000000 0.498774
C3   6 0.000000 -1.214529 -0.183798
C4   6 0.000000 -1.206279 -1.578550
C5   6 0.000000 0.000000 -2.278490
C6   6 0.000000 1.206279 -1.578550
C7   6 0.000000 1.214529 -0.183798
FEND

Optimized distances shorter than 3 Angstroms
Cl1 C2 1.7482
Cl1 C3 2.7173
Cl1 C7 2.7173
Cl1 H8 2.8521
Cl1 H12 2.8521
C2 C3 1.3932
C2 C4 2.4022
C2 C5 2.7773
C2 C6 2.4022
C2 C7 1.3932
C2 H8 2.1492
C2 H12 2.1492
C3 C4 1.3948
C3 C5 2.4213
C3 C6 2.7939
C3 C7 2.4291
C3 H8 1.0816
C3 H9 2.1449
C4 C5 1.3946
C4 C6 2.4126
C4 C7 2.7939
C4 H8 2.1605
C4 H9 1.0832
C4 H10 2.1525
C5 C6 1.3946
C5 C7 2.4213
C5 H9 2.1533
C5 H10 1.0827
C5 H11 2.1533
C6 C7 1.3948
C6 H10 2.1525
C6 H11 1.0832
C6 H12 2.1605
C7 H11 2.1449
C7 H12 1.0816
H8 H9 2.4826
H9 H10 2.4825
H10 H11 2.4825
H11 H12 2.4826

Chloroform [CHCl3, symmetry: C3v]

Chloroform, CHCl₃

Chloroform

Symmetry: C_3v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: June 10, 2008
Contributor: Ilia A. Guzei

Electron count : 58
Estimated fragment volume, Å³ : 61

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.776 0.009 CL1 C1 CL2 C1 CL3 C1
DFIX 2.931 0.015 CL1 CL2 CL1 CL3 CL2 CL3

Idealized geometry with and without H atom(s)
FRAG 17
CL1 5 1.692203 0.000000 -0.571985
CL2 5 -0.846102 1.465491 -0.571985
CL3 5 -0.846102 -1.465491 -0.571985
C1 1 0.000000 0.000000 -0.032312
H1 2 0.000000 0.000000 1.058268
FEND

FRAG 17
CL1 5 1.692203 0.000000 -0.571985
CL2 5 -0.846102 1.465491 -0.571985
CL3 5 -0.846102 -1.465491 -0.571985
C1 1 0.000000 0.000000 -0.032312
FEND

Optimized distances shorter than 3 Angstroms
CL1 CL2 2.9310
CL1 CL3 2.9310
CL1 C1 1.7762
CL1 H1 2.3497
CL2 CL3 2.9310
CL2 C1 1.7762
CL2 H1 2.3497
CL3 C1 1.7762
CL3 H1 2.3497
C1 H1 1.0906

6-chloropyridin-2-olate [C5H5ClNO-, Cs]

6-chloropyridin-2-olate, C₅H₅ClNO^–

Symmetry: C_S
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d)
Date: Oct 30, 2023
Contributor: Ilia A. Guzei, at the request of Samantha Stegman

Electron count : 68
Estimated fragment volume, Å³ : 141.0(6)

Idealized geometry with and without H atom(s)
FRAG 17
Cl1 17 4.380310 0.641850 -0.570282
O2 8 -0.031033 -1.658437 -0.570576
N3 7 1.959175 -0.492296 -0.570543
C4 6 2.532472 0.664150 -0.571059
C5 6 1.952704 1.927553 -0.572136
C6 6 0.544266 1.903893 -0.572697
C7 6 -0.143635 0.712504 -0.572199
C8 6 0.554979 -0.560851 -0.571105
H9 1 2.534243 2.838980 -0.572492
H10 1 -0.002521 2.846303 -0.573534
H11 1 -1.229051 0.683249 -0.572611
FEND

FRAG 17
Cl1 17 4.380310 0.641850 -0.570282
O2 8 -0.031033 -1.658437 -0.570576
N3 7 1.959175 -0.492296 -0.570543
C4 6 2.532472 0.664150 -0.571059
C5 6 1.952704 1.927553 -0.572136
C6 6 0.544266 1.903893 -0.572697
C7 6 -0.143635 0.712504 -0.572199
C8 6 0.554979 -0.560851 -0.571105
FEND

Optimized distances shorter than 3 Angstroms
Cl1 N3 2.6736
Cl1 C4 1.8480
Cl1 C5 2.7471
Cl1 H9 2.8697
O2 N3 2.3067
O2 C7 2.3736
O2 C8 1.2442
O2 H11 2.6304
N3 C4 1.2908
N3 C5 2.4199
N3 C6 2.7827
N3 C7 2.4235
N3 C8 1.4059
C4 C5 1.3901
C4 C6 2.3431
C4 C7 2.6765
C4 C8 2.3262
C4 H9 2.1748
C5 C6 1.4086
C5 C7 2.4230
C5 C8 2.8541
C5 H9 1.0812
C5 H10 2.1603
C6 C7 1.3757
C6 C8 2.4648
C6 H9 2.1987
C6 H10 1.0895
C6 H11 2.1528
C7 C8 1.4524
C7 H10 2.1385
C7 H11 1.0858
C8 H11 2.1750
H9 H10 2.5368
H10 H11 2.4866

Cyclohexane, [C6H12, symmetry: D3d]

Cyclohexane, C₆H₁₂

Symmetry: D_3dOptimization program: Gaussian(R) 03
Level of theory: b3lyp/6-31+g(d)
Date: Apr 23, 2020
Contributor: Ilia A. Guzei

Electron count : 48
Estimated fragment volume, Å³ : 144

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.538 0.008 C1 C2 C1 C6 C3 C4 C4 C5 C2 C3 C5 C6
DFIX 2.543 0.013 C2 C6 C3 C5 C1 C3 C1 C5 C2 C4 C4 C6
DFIX 2.972 0.015 C2 C5 C3 C6 C1 C4

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 1.468785 0.000000 -0.229083
C2 6 0.734326 1.271361 0.228550
C3 6 -0.734326 1.271361 -0.228550
C4 6 -1.468785 0.000000 0.229083
C5 6 -0.734326 -1.271361 -0.228550
C6 6 0.734326 -1.271361 0.228550
H7 1 1.540309 0.000000 -1.327865
H8 1 2.499669 0.000000 0.150035
H9 1 0.769908 1.332057 1.327438
H10 1 1.249519 2.164620 -0.149692
H11 1 -1.249519 2.164620 0.149692
H12 1 -0.769908 1.332057 -1.327438
H13 1 -1.540309 0.000000 1.327865
H14 1 -2.499669 0.000000 -0.150035
H15 1 -1.249519 -2.164620 0.149692
H16 1 -0.769908 -1.332057 -1.327438
H17 1 0.769908 -1.332057 1.327438
H18 1 1.249519 -2.164620 -0.149692
FEND

FRAG 17
C1 6 1.468785 0.000000 -0.229083
C2 6 0.734326 1.271361 0.228550
C3 6 -0.734326 1.271361 -0.228550
C4 6 -1.468785 0.000000 0.229083
C5 6 -0.734326 -1.271361 -0.228550
C6 6 0.734326 -1.271361 0.228550
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5379
C1 C3 2.5436
C1 C4 2.9731
C1 C5 2.5436
C1 C6 1.5379
C1 H7 1.1011
C1 H8 1.0984
C1 H9 2.1646
C1 H10 2.1771
C1 H12 2.8271
C1 H16 2.8271
C1 H17 2.1646
C1 H18 2.1771
C2 C3 1.5381
C2 C4 2.5436
C2 C5 2.9718
C2 C6 2.5427
C2 H7 2.1653
C2 H8 2.1769
C2 H9 1.1011
C2 H10 1.0984
C2 H11 2.1771
C2 H12 2.1651
C2 H13 2.8282
C2 H17 2.8261
C3 C4 1.5379
C3 C5 2.5427
C3 C6 2.9718
C3 H7 2.8282
C3 H9 2.1651
C3 H10 2.1771
C3 H11 1.0984
C3 H12 1.1011
C3 H13 2.1653
C3 H14 2.1769
C3 H16 2.8261
C4 C5 1.5379
C4 C6 2.5436
C4 H9 2.8271
C4 H11 2.1771
C4 H12 2.1646
C4 H13 1.1011
C4 H14 1.0984
C4 H15 2.1771
C4 H16 2.1646
C4 H17 2.8271
C5 C6 1.5381
C5 H7 2.8282
C5 H12 2.8261
C5 H13 2.1653
C5 H14 2.1769
C5 H15 1.0984
C5 H16 1.1011
C5 H17 2.1651
C5 H18 2.1771
C6 H7 2.1653
C6 H8 2.1769
C6 H9 2.8261
C6 H13 2.8282
C6 H15 2.1771
C6 H16 2.1651
C6 H17 1.1011
C6 H18 1.0984
H7 H8 1.7620
H7 H10 2.4816
H7 H12 2.6667
H7 H16 2.6667
H7 H18 2.4816
H8 H9 2.4805
H8 H10 2.5176
H8 H17 2.4805
H8 H18 2.5176
H9 H10 1.7621
H9 H11 2.4816
H9 H13 2.6667
H9 H17 2.6641
H10 H11 2.5169
H10 H12 2.4816
H11 H12 1.7621
H11 H13 2.4816
H11 H14 2.5176
H12 H14 2.4805
H12 H16 2.6641
H13 H14 1.7620
H13 H15 2.4816
H13 H17 2.6667
H14 H15 2.5176
H14 H16 2.4805
H15 H16 1.7621
H15 H17 2.4816
H15 H18 2.5169
H16 H18 2.4816
H17 H18 1.7621

Alternative representation of the geometry with restraints

REM the two DFIX commands are for the 1,2 and 1,3 distances
DFIX 1.54 C1 C2
DFIX 2.54 C1 C3

Cymene [C10H14, symmetry: Cs]

Cymene, C₁₀H₁₄

Cymene

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/ 6-311G(d,p)
Date: October 9, 2019
Contributor: Matthew Crawley, University of Buffalo

Electron count : 74
Estimated fragment volume, Å³: 210

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.396 0.007 C5 C6 C2 C3 C3 C4 C4 C5 C1 C2 C1 C6
DFIX 1.516 0.008 C4 C10 C1 C7
DFIX 1.539 0.008 C7 C8 C7 C9
DFIX 2.391 0.012 C2 C6 C3 C5
DFIX 2.431 0.012 C4 C6 C1 C3 C2 C4 C1 C5
DFIX 2.539 0.013 C5 C10 C3 C10 C1 C8 C1 C9 C8 C9 C6 C7 C2 C7
DFIX 2.767 0.014 C3 C6 C2 C5
DFIX 2.842 0.014 C1 C4

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.623489 0.213804 0.000000
C2 6 -0.021788 -1.048612 0.000000
C3 6 1.364109 -1.186456 0.000000
C4 6 2.204196 -0.069981 0.000000
C5 6 1.604074 1.192723 0.000000
C6 6 0.219061 1.329951 0.000000
C7 6 -2.136321 0.380914 0.000000
C8 6 -2.780903 -0.204948 1.269319
C9 6 -2.780903 -0.204948 -1.269319
C10 6 3.707455 -0.214952 0.000000
H11 1 -0.637918 -1.941938 0.000000
H12 1 1.800232 -2.180665 0.000000
H13 1 2.227995 2.081619 0.000000
H14 1 -0.217382 2.324277 0.000000
H15 1 -2.335566 1.458784 0.000000
H16 1 -2.347855 0.235731 2.170765
H17 1 -2.635477 -1.287845 1.324492
H18 1 -3.858189 -0.013456 1.279294
H19 1 -2.347855 0.235731 -2.170765
H20 1 -3.858189 -0.013456 -1.279294
H21 1 -2.635477 -1.287845 -1.324492
H22 1 4.005044 -1.265505 0.000000
H23 1 4.152885 0.258053 0.880862
H24 1 4.152885 0.258053 -0.880862
FEND

FRAG 17
C1 6 -0.623489 0.213804 0.000000
C2 6 -0.021788 -1.048612 0.000000
C3 6 1.364109 -1.186456 0.000000
C4 6 2.204196 -0.069981 0.000000
C5 6 1.604074 1.192723 0.000000
C6 6 0.219061 1.329951 0.000000
C7 6 -2.136321 0.380914 0.000000
C8 6 -2.780903 -0.204948 1.269319
C9 6 -2.780903 -0.204948 -1.269319
C10 6 3.707455 -0.214952 0.000000
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.3985
C1 C3 2.4313
C1 C4 2.8419
C1 C5 2.4332
C1 C6 1.3985
C1 C7 1.5220
C1 C8 2.5379
C1 C9 2.5379
C1 H11 2.1558
C1 H14 2.1492
C1 H15 2.1169
C1 H16 2.7724
C1 H17 2.8385
C1 H19 2.7724
C1 H21 2.8385
C2 C3 1.3927
C2 C4 2.4316
C2 C5 2.7689
C2 C6 2.3907
C2 C7 2.5524
C2 H11 1.0852
C2 H12 2.1451
C2 H17 2.9399
C2 H21 2.9399
C3 C4 1.3972
C3 C5 2.3912
C3 C6 2.7647
C3 C10 2.5367
C3 H11 2.1398
C3 H12 1.0857
C3 H22 2.6421
C4 C5 1.3981
C4 C6 2.4291
C4 C10 1.5102
C4 H12 2.1490
C4 H13 2.1517
C4 H22 2.1616
C4 H23 2.1635
C4 H24 2.1635
C5 C6 1.3918
C5 C10 2.5310
C5 H13 1.0860
C5 H14 2.1443
C5 H23 2.8541
C5 H24 2.8541
C6 C7 2.5394
C6 H13 2.1450
C6 H14 1.0859
C6 H15 2.5579
C7 C8 1.5394
C7 C9 1.5394
C7 H11 2.7642
C7 H14 2.7311
C7 H15 1.0961
C7 H16 2.1859
C7 H17 2.1882
C7 H18 2.1810
C7 H19 2.1859
C7 H20 2.1810
C7 H21 2.1882
C8 C9 2.5386
C8 H15 2.1395
C8 H16 1.0929
C8 H17 1.0940
C8 H18 1.0942
C8 H20 2.7736
C8 H21 2.8145
C9 H15 2.1395
C9 H17 2.8145
C9 H18 2.7736
C9 H19 1.0929
C9 H20 1.0942
C9 H21 1.0940
C10 H12 2.7389
C10 H13 2.7319
C10 H22 1.0919
C10 H23 1.0946
C10 H24 1.0946
H11 H12 2.4498
H11 H17 2.4844
H11 H21 2.4844
H12 H22 2.3872
H13 H14 2.4574
H13 H23 2.7940
H13 H24 2.7940
H14 H15 2.2882
H15 H16 2.4916
H15 H18 2.4744
H15 H19 2.4916
H15 H20 2.4744
H16 H17 1.7664
H16 H18 1.7714
H17 H18 1.7667
H17 H21 2.6490
H18 H20 2.5586
H19 H20 1.7714
H19 H21 1.7664
H20 H21 1.7667
H22 H23 1.7661
H22 H24 1.7661
H23 H24 1.7617

(4r,4ar,8r,8ar,10r,11r)-decahydro-2,8,4,6-(epibutane[1,2,3,4]tetrayl)naphthalene [C14H20, symmetry D3d]

(4r,4ar,8r,8ar,10r,11r)-decahydro-2,8,4,6-(epibutane[1,2,3,4]tetrayl)naphthalene, C₁₄H₂₀

Symmetry: D_3d
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Jul 15, 2022
Contributor: Ilia A. Guzei

Electron count : 104
Estimated fragment volume, Å³ : 296

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.545 0.008 C13 C14 C7 C8 C11 C12 C2 C3 C4 C5 C9 C10 C1 C2 C5 C6 C6 C14 C1 C10 C1 C11 C6 C7 C4 C9 C8 C9 C8 C12 C12 C13 C3 C13 C3 C4
DFIX 2.518 0.013 C5 C14 C10 C11 C2 C10 C2 C11 C5 C7 C7 C14 C9 C12 C4 C13 C8 C13 C3 C9 C3 C12 C4 C8 C1 C3 C6 C8 C1 C9 C1 C12 C4 C6 C6 C13
DFIX 2.540 0.013 C12 C14 C4 C10 C11 C13 C5 C9 C2 C4 C2 C13 C7 C12 C3 C5 C7 C9 C8 C10 C8 C11 C3 C14
DFIX 2.951 0.015 C4 C14 C9 C11 C10 C12 C5 C13 C3 C11 C3 C10 C8 C14 C5 C8 C7 C13 C4 C7 C2 C9 C2 C12 C4 C12 C9 C13 C3 C8
DFIX 2.984 0.015 C6 C12 C6 C9 C1 C13 C1 C4 C3 C6 C1 C8

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.022822 0.000000 -0.007950
C2 6 -0.015162 0.000000 1.533935
C3 6 1.437272 0.000000 2.049310
C4 6 2.191853 1.258142 1.545456
C5 6 3.645192 1.256621 2.058328
C6 6 4.378600 0.000000 1.547950
C7 6 4.370940 0.000000 0.006065
C8 6 2.918506 0.000000 -0.509310
C9 6 2.163925 1.258142 -0.005456
C10 6 0.710586 1.256621 -0.518328
C11 6 0.710586 -1.256621 -0.518328
C12 6 2.163925 -1.258142 -0.005456
C13 6 2.191853 -1.258142 1.545456
C14 6 3.645192 -1.256621 2.058328
H15 1 -1.059011 0.000000 -0.374338
H16 1 -0.548511 -0.883181 1.915340
H17 1 -0.548511 0.883181 1.915340
H18 1 1.434096 0.000000 3.150273
H19 1 1.675665 2.158103 1.913905
H20 1 3.654920 1.280346 3.158003
H21 1 4.164686 2.163699 1.715838
H22 1 5.414788 0.000000 1.914338
H23 1 4.904288 -0.883181 -0.375340
H24 1 4.904288 0.883181 -0.375340
H25 1 2.921682 0.000000 -1.610273
H26 1 2.680112 2.158103 -0.373905
H27 1 0.191091 2.163699 -0.175838
H28 1 0.700857 1.280346 -1.618003
H29 1 0.191091 -2.163699 -0.175838
H30 1 0.700857 -1.280346 -1.618003
H31 1 2.680112 -2.158103 -0.373905
H32 1 1.675665 -2.158103 1.913905
H33 1 3.654920 -1.280346 3.158003
H34 1 4.164686 -2.163699 1.715838
FEND

FRAG 17
C1 6 -0.022822 0.000000 -0.007950
C2 6 -0.015162 0.000000 1.533935
C3 6 1.437272 0.000000 2.049310
C4 6 2.191853 1.258142 1.545456
C5 6 3.645192 1.256621 2.058328
C6 6 4.378600 0.000000 1.547950
C7 6 4.370940 0.000000 0.006065
C8 6 2.918506 0.000000 -0.509310
C9 6 2.163925 1.258142 -0.005456
C10 6 0.710586 1.256621 -0.518328
C11 6 0.710586 -1.256621 -0.518328
C12 6 2.163925 -1.258142 -0.005456
C13 6 2.191853 -1.258142 1.545456
C14 6 3.645192 -1.256621 2.058328
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5419
C1 C3 2.5227
C1 C4 2.9834
C1 C8 2.9838
C1 C9 2.5229
C1 C10 1.5419
C1 C11 1.5419
C1 C12 2.5229
C1 C13 2.9834
C1 H15 1.0991
C1 H16 2.1807
C1 H17 2.1807
C1 H27 2.1807
C1 H28 2.1807
C1 H29 2.1807
C1 H30 2.1807
C2 C3 1.5412
C2 C4 2.5405
C2 C9 2.9498
C2 C10 2.5135
C2 C11 2.5135
C2 C12 2.9498
C2 C13 2.5405
C2 H15 2.1751
C2 H16 1.1000
C2 H17 1.1000
C2 H18 2.1709
C2 H19 2.7678
C2 H27 2.7654
C2 H29 2.7654
C2 H32 2.7678
C3 C4 1.5512
C3 C5 2.5405
C3 C6 2.9838
C3 C8 2.9564
C3 C9 2.5165
C3 C10 2.9496
C3 C11 2.9496
C3 C12 2.5165
C3 C13 1.5512
C3 C14 2.5405
C3 H16 2.1775
C3 H17 2.1775
C3 H18 1.1010
C3 H19 2.1754
C3 H20 2.7904
C3 H32 2.1754
C3 H33 2.7904
C4 C5 1.5412
C4 C6 2.5229
C4 C7 2.9498
C4 C8 2.5165
C4 C9 1.5512
C4 C10 2.5403
C4 C12 2.9560
C4 C13 2.5163
C4 C14 2.9495
C4 H17 2.7905
C4 H18 2.1754
C4 H19 1.1010
C4 H20 2.1775
C4 H21 2.1774
C4 H26 2.1754
C4 H27 2.7903
C5 C6 1.5419
C5 C7 2.5135
C5 C8 2.9496
C5 C9 2.5403
C5 C13 2.9495
C5 C14 2.5132
C5 H18 2.7677
C5 H19 2.1708
C5 H20 1.1000
C5 H21 1.1000
C5 H22 2.1752
C5 H24 2.7654
C5 H26 2.7676
C5 H33 2.7651
C6 C7 1.5419
C6 C8 2.5227
C6 C9 2.9834
C6 C12 2.9834
C6 C13 2.5229
C6 C14 1.5419
C6 H20 2.1807
C6 H21 2.1807
C6 H22 1.0991
C6 H23 2.1807
C6 H24 2.1807
C6 H33 2.1807
C6 H34 2.1807
C7 C8 1.5412
C7 C9 2.5405
C7 C12 2.5405
C7 C13 2.9498
C7 C14 2.5135
C7 H21 2.7654
C7 H22 2.1751
C7 H23 1.1000
C7 H24 1.1000
C7 H25 2.1709
C7 H26 2.7678
C7 H31 2.7678
C7 H34 2.7654
C8 C9 1.5512
C8 C10 2.5405
C8 C11 2.5405
C8 C12 1.5512
C8 C13 2.5165
C8 C14 2.9496
C8 H23 2.1774
C8 H24 2.1774
C8 H25 1.1010
C8 H26 2.1754
C8 H28 2.7904
C8 H30 2.7904
C8 H31 2.1754
C9 C10 1.5412
C9 C11 2.9495
C9 C12 2.5163
C9 C13 2.9560
C9 H19 2.1754
C9 H21 2.7903
C9 H24 2.7905
C9 H25 2.1754
C9 H26 1.1010
C9 H27 2.1774
C9 H28 2.1775
C10 C11 2.5132
C10 C12 2.9495
C10 H15 2.1752
C10 H17 2.7654
C10 H19 2.7676
C10 H25 2.7677
C10 H26 2.1708
C10 H27 1.1000
C10 H28 1.1000
C10 H30 2.7651
C11 C12 1.5412
C11 C13 2.5403
C11 H15 2.1752
C11 H16 2.7654
C11 H25 2.7677
C11 H28 2.7651
C11 H29 1.1000
C11 H30 1.1000
C11 H31 2.1708
C11 H32 2.7676
C12 C13 1.5512
C12 C14 2.5403
C12 H23 2.7905
C12 H25 2.1754
C12 H29 2.1774
C12 H30 2.1775
C12 H31 1.1010
C12 H32 2.1754
C12 H34 2.7903
C13 C14 1.5412
C13 H16 2.7905
C13 H18 2.1754
C13 H29 2.7903
C13 H31 2.1754
C13 H32 1.1010
C13 H33 2.1775
C13 H34 2.1774
C14 H18 2.7677
C14 H20 2.7651
C14 H22 2.1752
C14 H23 2.7654
C14 H31 2.7676
C14 H32 2.1708
C14 H33 1.1000
C14 H34 1.1000
H15 H16 2.5066
H15 H17 2.5066
H15 H27 2.5067
H15 H28 2.5066
H15 H29 2.5067
H15 H30 2.5066
H16 H17 1.7664
H16 H18 2.4972
H16 H29 2.5612
H16 H32 2.5637
H17 H18 2.4972
H17 H19 2.5637
H17 H27 2.5612
H18 H19 2.4989
H18 H20 2.5635
H18 H32 2.4989
H18 H33 2.5635
H19 H20 2.4971
H19 H21 2.4969
H19 H26 2.4986
H19 H27 2.5634
H20 H21 1.7664
H20 H22 2.5066
H20 H33 2.5607
H21 H22 2.5067
H21 H24 2.5612
H21 H26 2.5634
H22 H23 2.5066
H22 H24 2.5066
H22 H33 2.5066
H22 H34 2.5067
H23 H24 1.7664
H23 H25 2.4972
H23 H31 2.5637
H23 H34 2.5612
H24 H25 2.4972
H24 H26 2.5637
H25 H26 2.4989
H25 H28 2.5635
H25 H30 2.5635
H25 H31 2.4989
H26 H27 2.4969
H26 H28 2.4971
H27 H28 1.7664
H28 H30 2.5607
H29 H30 1.7664
H29 H31 2.4969
H29 H32 2.5634
H30 H31 2.4971
H31 H32 2.4986
H31 H34 2.5634
H32 H33 2.4971
H32 H34 2.4969
H33 H34 1.7664

Diaminomethaniminium [CH6N3+, symmetry D3h]

Diaminomethaniminium, CH₆N₃⁺

Symmetry: D_3h
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Nov 04, 2021
Contributor: Ilia A. Guzei

Electron count : 32
Estimated fragment volume, Å³ : 86

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.338 0.007 N1 C4 N3 C4 N2 C4
DFIX 2.317 0.012 N1 N2 N1 N3 N2 N3

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 1.143481 -0.694160 -0.000011
N2 7 -1.173003 -0.643236 -0.000005
N3 7 0.029482 1.337413 0.000021
C4 6 -0.000054 0.000015 0.000007
H5 1 1.152831 -1.705870 0.000159
H6 1 2.045278 -0.235462 0.000007
H7 1 -1.226659 -1.653560 -0.000037
H8 1 -2.053867 -0.145526 0.000128
H9 1 0.901071 1.851184 0.000026
H10 1 -0.818556 1.889190 -0.000158
FEND

FRAG 17
N1 7 1.143481 -0.694160 -0.000011
N2 7 -1.173003 -0.643236 -0.000005
N3 7 0.029482 1.337413 0.000021
C4 6 -0.000054 0.000015 0.000007
FEND

Optimized distances shorter than 3 Angstroms
N1 N2 2.3170
N1 N3 2.3170
N1 C4 1.3377
N1 H5 1.0118
N1 H6 1.0118
N1 H7 2.5570
N1 H9 2.5569
N2 N3 2.3171
N2 C4 1.3378
N2 H5 2.5571
N2 H7 1.0117
N2 H8 1.0117
N2 H10 2.5571
N3 C4 1.3377
N3 H6 2.5568
N3 H8 2.5572
N3 H9 1.0117
N3 H10 1.0117
C4 H5 2.0589
C4 H6 2.0588
C4 H7 2.0589
C4 H8 2.0590
C4 H9 2.0588
C4 H10 2.0589
H5 H6 1.7200
H5 H7 2.3801
H6 H9 2.3798
H7 H8 1.7200
H8 H10 2.3803
H9 H10 1.7200

1,4-diazabicyclo[2.2.2]octane [DABCO, C6H12N2, symmetry: D3h]

1,4-diazabicyclo[2.2.2]octane (DABCO), C6H12N2

DABCO

Symmetry: D_3h
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(d)
Date: April 15, 2010
Contributor: Ilia A. Guzei

Electron count : 62
Estimated fragment volume, Å³ : 172

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.462 0.007 N1 C1 N1 C3 N1 C5 N2 C2 N2 C4 N2 C6
DFIX 1.554 0.008 C1 C2 C3 C4 C5 C6
DFIX 2.378 0.012 C1 C3 C1 C5 C2 C4 C2 C6 C3 C5 C4 C6
DFIX 2.472 0.012 N1 C2 N1 C4 N1 C6 N2 C1 N2 C3 N2 C5
DFIX 2.558 0.013 N1 N2
DFIX 2.841 0.014 C1 C4 C1 C6 C2 C3 C2 C5 C3 C6 C4 C5

Idealized geometry with and without H atom(s)
FRAG 17
N1 3 -0.689896 1.213503 -0.498659
N2 3 -0.689896 1.213503 2.059392
C1 1 -0.011219 0.019734 0.003416
H1a 2 1.006687 0.011959 -0.400825
H1b 2 -0.525171 -0.858928 -0.400825
C2 1 -0.011219 0.019734 1.557316
H2a 2 1.006687 0.011959 1.961558
H2b 2 -0.525171 -0.858928 1.961558
C3 1 -2.063069 1.222636 0.003416
H3a 2 -2.567036 2.107062 -0.400825
H3b 2 -2.578756 0.344990 -0.400825
C4 1 -2.063069 1.222636 1.557316
H4a 2 -2.567036 2.107062 1.961558
H4b 2 -2.578756 0.344990 1.961558
C5 1 0.004599 2.398139 0.003416
H5a 2 -0.497620 3.283559 -0.400825
H5b 2 1.022519 2.392374 -0.400825
C6 1 0.004599 2.398139 1.557316
H6a 2 -0.497620 3.283559 1.961558
H6b 2 1.022519 2.392374 1.961558
FEND

FRAG 17
N1 3 -0.689896 1.213503 -0.498659
N2 3 -0.689896 1.213503 2.059392
C1 1 -0.011219 0.019734 0.003416
C2 1 -0.011219 0.019734 1.557316
C3 1 -2.063069 1.222636 0.003416
C4 1 -2.063069 1.222636 1.557316
C5 1 0.004599 2.398139 0.003416
C6 1 0.004599 2.398139 1.557316
FEND

Optimized distances shorter than 3 Angstroms
N1 N2 2.5581
N1 C1 1.4621
N1 H1a 2.0813
N1 H1b 2.0813
N1 C2 2.4724
N1 C3 1.4621
N1 H3a 2.0813
N1 H3b 2.0813
N1 C4 2.4724
N1 C5 1.4621
N1 H5a 2.0813
N1 H5b 2.0813
N1 C6 2.4724
N2 C1 2.4724
N2 C2 1.4621
N2 H2a 2.0813
N2 H2b 2.0813
N2 C3 2.4724
N2 C4 1.4621
N2 H4a 2.0813
N2 H4b 2.0813
N2 C5 2.4724
N2 C6 1.4621
N2 H6a 2.0813
N2 H6b 2.0813
C1 H1a 1.0953
C1 H1b 1.0953
C1 C2 1.5539
C1 H2a 2.2069
C1 H2b 2.2069
C1 C3 2.3785
C1 H3b 2.6194
C1 C4 2.8411
C1 C5 2.3785
C1 H5b 2.6194
C1 C6 2.8411
H1a H1b 1.7621
H1a C2 2.2069
H1a H2a 2.3624
H1a H2b 2.9472
H1a C5 2.6194
H1a H5b 2.3805
H1b C2 2.2069
H1b H2a 2.9472
H1b H2b 2.3624
H1b C3 2.6194
H1b H3b 2.3805
C2 H2a 1.0953
C2 H2b 1.0953
C2 C3 2.8411
C2 C4 2.3785
C2 H4b 2.6194
C2 C5 2.8411
C2 C6 2.3785
C2 H6b 2.6194
H2a H2b 1.7621
H2a C6 2.6194
H2a H6b 2.3805
H2b C4 2.6194
H2b H4b 2.3805
C3 H3a 1.0953
C3 H3b 1.0953
C3 C4 1.5539
C3 H4a 2.2069
C3 H4b 2.2069
C3 C5 2.3785
C3 H5a 2.6194
C3 C6 2.8411
H3a H3b 1.7621
H3a C4 2.2069
H3a H4a 2.3624
H3a H4b 2.9472
H3a C5 2.6194
H3a H5a 2.3805
H3b C4 2.2069
H3b H4a 2.9472
H3b H4b 2.3624
C4 H4a 1.0953
C4 H4b 1.0953
C4 C5 2.8411
C4 C6 2.3785
C4 H6a 2.6194
H4a H4b 1.7621
H4a C6 2.6194
H4a H6a 2.3805
C5 H5a 1.0953
C5 H5b 1.0953
C5 C6 1.5539
C5 H6a 2.2069
C5 H6b 2.2069
H5a H5b 1.7621
H5a C6 2.2069
H5a H6a 2.3624
H5a H6b 2.9472
H5b C6 2.2069
H5b H6a 2.9472
H5b H6b 2.3624
C6 H6a 1.0953
C6 H6b 1.0953
H6a H6b 1.7621

1,2-Dichlorobenzene [C6H4Cl2, symmetry: C2v]

1,2-Dichlorobenzene, C₆H₄Cl₂.

Symmetry: C_2v
Optimization program: Gaussian(R) 03
Level of theory: b3lyp/6-31+g(d)
Date: Apr 24, 2020
Contributor: Ilia A. Guzei

Electron count : 74
Estimated fragment volume, Å³ : 132

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.397 0.007 C5 C6 C7 C8 C6 C7 C3 C8 C4 C5 C3 C4
DFIX 1.748 0.009 Cl1 C3 Cl2 C4
DFIX 2.421 0.012 C5 C7 C6 C8 C3 C7 C4 C6 C3 C5 C4 C8
DFIX 2.713 0.014 Cl1 C8 Cl2 C5
DFIX 2.754 0.014 Cl1 C4 Cl2 C3
DFIX 2.795 0.014 C5 C8 C3 C6 C4 C7

Idealized geometry with and without H atom(s)
FRAG 17
Cl1 17 -0.006507 0.000000 -0.015585
Cl2 17 -0.006507 0.000000 3.212265
C3 6 1.484557 0.000000 0.897279
C4 6 1.484557 0.000000 2.299400
C5 6 2.698198 0.000000 2.993849
C6 6 3.906085 0.000000 2.296939
C7 6 3.906085 0.000000 0.899740
C8 6 2.698198 0.000000 0.202830
H9 1 2.682349 0.000000 4.079084
H10 1 4.842282 0.000000 2.847908
H11 1 4.842282 0.000000 0.348770
H12 1 2.682349 0.000000 -0.882405
FEND

FRAG 17
Cl1 17 -0.006507 0.000000 -0.015585
Cl2 17 -0.006507 0.000000 3.212265
C3 6 1.484557 0.000000 0.897279
C4 6 1.484557 0.000000 2.299400
C5 6 2.698198 0.000000 2.993849
C6 6 3.906085 0.000000 2.296939
C7 6 3.906085 0.000000 0.899740
C8 6 2.698198 0.000000 0.202830
FEND

Optimized distances shorter than 3 Angstroms
Cl1 C3 1.7483
Cl1 C4 2.7536
Cl1 C8 2.7135
Cl1 H12 2.8251
Cl2 C3 2.7536
Cl2 C4 1.7483
Cl2 C5 2.7135
Cl2 H9 2.8251
C3 C4 1.4021
C3 C5 2.4225
C3 C6 2.7969
C3 C7 2.4215
C3 C8 1.3983
C3 H12 2.1452
C4 C5 1.3983
C4 C6 2.4215
C4 C7 2.7969
C4 C8 2.4225
C4 H9 2.1452
C5 C6 1.3945
C5 C7 2.4175
C5 C8 2.7910
C5 H9 1.0854
C5 H10 2.1490
C6 C7 1.3972
C6 C8 2.4175
C6 H9 2.1618
C6 H10 1.0863
C6 H11 2.1614
C7 C8 1.3945
C7 H10 2.1614
C7 H11 1.0863
C7 H12 2.1618
C8 H11 2.1490
C8 H12 1.0854
H9 H10 2.4862
H10 H11 2.4991
H11 H12 2.4862

Dichloroethane - anti [C2H4Cl2, symmetry: C2h]

Dichloroethane – anti, C₂H₄Cl₂

Dichloroethane-anti

Symmetry: C_2h
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: August 22, 2014
Contributor: Ilia A. Guzei

Electron count : 50
Estimated fragment volume, Å³ : 76

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.518 0.008 C3 C4
DFIX 1.817 0.009 Cl1 C3 Cl2 C4
DFIX 2.723 0.014 Cl1 C4 Cl2 C3

Idealized geometry with and without H atom(s)
FRAG 17
Cl1 17 -0.032394 0.000000 0.032091
Cl2 17 0.032394 0.000000 4.404988
C3 6 0.588690 0.000000 1.739817
C4 6 -0.588690 0.000000 2.697262
H5 1 1.204427 0.892396 1.857915
H6 1 1.204427 -0.892396 1.857915
H7 1 -1.204427 -0.892396 2.579165
H8 1 -1.204427 0.892396 2.579165
FEND

FRAG 17
Cl1 17 -0.032394 0.000000 0.032091
Cl2 17 0.032394 0.000000 4.404988
C3 6 0.588690 0.000000 1.739817
C4 6 -0.588690 0.000000 2.697262
FEND

Optimized distances shorter than 3 Angstroms
Cl1 C3 1.8172
Cl1 C4 2.7226
Cl1 H5 2.3790
Cl1 H6 2.3790
Cl1 H7 2.9424
Cl1 H8 2.9424
Cl2 C3 2.7226
Cl2 C4 1.8172
Cl2 H5 2.9424
Cl2 H6 2.9424
Cl2 H7 2.3790
Cl2 H8 2.3790
C3 C4 1.5175
C3 H5 1.0906
C3 H6 1.0906
C3 H7 2.1717
C3 H8 2.1717
C4 H5 2.1717
C4 H6 2.1717
C4 H7 1.0906
C4 H8 1.0906
H5 H6 1.7848
H5 H8 2.5145
H6 H7 2.5145
H7 H8 1.7848

Dichloroethane - syn [C2H4Cl2, symmetry: C2]

Dichloroethane – syn, C₂H₄Cl₂

Dichloroethane-anti

Symmetry: C₂
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: August 22, 2014
Contributor: Ilia A. Guzei

Electron count : 50
Estimated fragment volume, Å³ : 76

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.516 0.008 C3 C4
DFIX 1.809 0.009 Cl1 C3 Cl2 C4
DFIX 2.778 0.014 Cl1 C4 Cl2 C3

Idealized geometry with and without H atom(s)
FRAG 17
Cl1 17 0.000000 0.000000 0.000000
Cl2 17 3.346266 1.008792 0.000000
C3 6 1.450376 -0.960720 -0.496228
C4 6 2.525015 -0.117359 -1.153319
H5 1 1.099775 -1.709025 -1.212716
H6 1 1.825167 -1.462704 0.397303
H7 1 2.118134 0.491069 -1.962713
H8 1 3.300474 -0.778352 -1.550798
FEND

FRAG 17
Cl1 17 0.000000 0.000000 0.000000
Cl2 17 3.346266 1.008792 0.000000
C3 6 1.450376 -0.960720 -0.496228
C4 6 2.525015 -0.117359 -1.153319
FEND

Optimized distances shorter than 3 Angstroms
Cl1 C3 1.8091
Cl1 C4 2.7784
Cl1 H5 2.3666
Cl1 H6 2.3725
Cl1 H7 2.9291
Cl2 C3 2.7784
Cl2 C4 1.8091
Cl2 H6 2.9291
Cl2 H7 2.3725
Cl2 H8 2.3666
C3 C4 1.5159
C3 H5 1.0937
C3 H6 1.0913
C3 H7 2.1689
C3 H8 2.1373
C4 H5 2.1373
C4 H6 2.1689
C4 H7 1.0913
C4 H8 1.0937
H5 H6 1.7830
H5 H7 2.5377
H5 H8 2.4132
H6 H8 2.5377
H7 H8 1.7830

Dichloromethane [CH2Cl2, symmetry: C2v]

Dichloromethane, CH₂Cl₂

Dichloromethane

Symmetry: C_2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: June 10, 2008
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 52

Alternative representation of the geometry with restraints
DFIX 1.7602 0.002 Cl1 C1 Cl2 C1
DFIX 2.9338 0.004 Cl1 Cl2

Idealized geometry with and without H atom(s)
FRAG 17
CL1 5 -0.806296 -1.466876 -0.570138
CL2 5 -0.806296 1.466876 -0.570138
C1   1 -0.011933 0.000000 -0.008438
H1   2 1.004338 0.000000 -0.387278
H2   2 -0.030350 0.000000 1.075991
FEND

FRAG 17
CL1 5 -0.806296 -1.466876 -0.570138
CL2 5 -0.806296 1.466876 -0.570138
C1 1 -0.011933 0.000000 -0.008438
FEND

Optimized distances shorter than 3 Angstroms
CL1 CL2 2.9338
CL1 C1 1.7602
CL1 H1 2.3374
CL1 H2 2.3374
CL2 C1 1.7602
CL2 H1 2.3374
CL2 H2 2.3374
C1 H1 1.0846
C1 H2 1.0846
H1 H2 1.7921

Diethyl ether [C4H10O, symmetry: C2v]

Diethyl ether, C₄H₁₀O

Symmetry: C_2v
Optimization program: Gaussian(R) 03
Level of theory: b3lyp/6-31+g(d)
Date: Apr 24, 2020
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 120

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.420 0.007 C2 O3 O3 C4
DFIX 1.520 0.008 C1 C2 C4 C5
DFIX 2.386 0.012 C2 C4 C1 O3 O3 C5

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 2.386697 0.000000 -0.394384
C2 6 1.187650 0.000000 0.540118
O3 8 0.000000 0.000000 -0.239004
C4 6 -1.187650 0.000000 0.540118
C5 6 -2.386697 0.000000 -0.394384
H6 1 2.376099 -0.887750 -1.036183
H7 1 3.318969 0.000000 0.183044
H8 1 2.376099 0.887750 -1.036183
H9 1 1.204422 0.889248 1.193759
H10 1 1.204422 -0.889248 1.193759
H11 1 -1.204422 -0.889248 1.193759
H12 1 -1.204422 0.889248 1.193759
H13 1 -2.376099 -0.887750 -1.036183
H14 1 -3.318969 0.000000 0.183044
H15 1 -2.376099 0.887750 -1.036183
FEND

FRAG 17
C1 6 2.386697 0.000000 -0.394384
C2 6 1.187650 0.000000 0.540118
O3 8 0.000000 0.000000 -0.239004
C4 6 -1.187650 0.000000 0.540118
C5 6 -2.386697 0.000000 -0.394384
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5202
C1 O3 2.3917
C1 H6 1.0955
C1 H7 1.0966
C1 H8 1.0955
C1 H9 2.1704
C1 H10 2.1704
C2 O3 1.4204
C2 C4 2.3753
C2 H6 2.1645
C2 H7 2.1610
C2 H8 2.1645
C2 H9 1.1038
C2 H10 1.1038
C2 H11 2.6344
C2 H12 2.6344
O3 C4 1.4204
O3 C5 2.3917
O3 H6 2.6588
O3 H8 2.6588
O3 H9 2.0722
O3 H10 2.0722
O3 H11 2.0722
O3 H12 2.0722
O3 H13 2.6588
O3 H15 2.6588
C4 C5 1.5202
C4 H9 2.6344
C4 H10 2.6344
C4 H11 1.1038
C4 H12 1.1038
C4 H13 2.1645
C4 H14 2.1610
C4 H15 2.1645
C5 H11 2.1704
C5 H12 2.1704
C5 H13 1.0955
C5 H14 1.0966
C5 H15 1.0955
H6 H7 1.7787
H6 H8 1.7755
H6 H10 2.5190
H7 H8 1.7787
H7 H9 2.5067
H7 H10 2.5067
H8 H9 2.5190
H9 H10 1.7785
H9 H11 2.9943
H9 H12 2.4088
H10 H11 2.4088
H10 H12 2.9943
H11 H12 1.7785
H11 H13 2.5190
H11 H14 2.5067
H12 H14 2.5067
H12 H15 2.5190
H13 H14 1.7787
H13 H15 1.7755
H14 H15 1.7787

Dimethylacetamide [C4H9NO, symmetry: Cs]

Dimethylacetamide, C₄H₉NO

Dimethylacetamide

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-311G(d,p)
Date: October 9, 2019
Contributor: Matthew Crawley, University of Buffalo

Electron count : 48
Estimated fragment volume, Å³ : 129

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.221 0.006 C2 O3
DFIX 1.376 0.007 C2 N4
DFIX 1.454 0.007 N4 C6 N4 C5
DFIX 1.524 0.008 C1 C2
DFIX 2.273 0.011 O3 N4
DFIX 2.388 0.012 C1 O3
DFIX 2.450 0.012 C2 C5 C5 C6
DFIX 2.481 0.012 C1 N4
DFIX 2.513 0.013 C2 C6
DFIX 2.741 0.014 O3 C5
DFIX 2.927 0.015 C1 C6

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -1.777851 0.808299 0.000000
C2 6 -0.727895 -0.296029 0.000000
O3 8 -1.064312 -1.470045 0.000000
N4 7 0.594455 0.083372 0.000000
C5 6 1.625653 -0.944353 0.000000
C6 6 1.077326 1.452655 0.000000
H7 1 -1.699990 1.445881 0.884587
H8 1 -2.750239 0.321173 0.000000
H9 1 -1.699990 1.445881 -0.884587
H10 1 1.140782 -1.916946 0.000000
H11 1 2.260858 -0.852317 0.888529
H12 1 2.260858 -0.852317 -0.888529
H13 1 0.255465 2.162982 0.000000
H14 1 1.694577 1.645044 -0.886090
H15 1 1.694577 1.645044 0.886090
FEND

FRAG 17
C1 6 -1.777851 0.808299 0.000000
C2 6 -0.727895 -0.296029 0.000000
O3 8 -1.064312 -1.470045 0.000000
N4 7 0.594455 0.083372 0.000000
C5 6 1.625653 -0.944353 0.000000
C6 6 1.077326 1.452655 0.000000
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5238
C1 O3 2.3875
C1 N4 2.4806
C1 C6 2.9270
C1 H7 1.0932
C1 H8 1.0876
C1 H9 1.0932
C1 H13 2.4433
C2 O3 1.2213
C2 N4 1.3757
C2 C5 2.4412
C2 C6 2.5133
C2 H7 2.1821
C2 H8 2.1144
C2 H9 2.1821
C2 H10 2.4737
C2 H13 2.6483
O3 N4 2.2726
O3 C5 2.7409
O3 H8 2.4598
O3 H10 2.2499
N4 C5 1.4559
N4 C6 1.4519
N4 H7 2.8113
N4 H9 2.8113
N4 H10 2.0736
N4 H11 2.1076
N4 H12 2.1076
N4 H13 2.1071
N4 H14 2.1058
N4 H15 2.1058
C5 C6 2.4589
C5 H10 1.0868
C5 H11 1.0961
C5 H12 1.0961
C5 H14 2.7377
C5 H15 2.7377
C6 H7 2.9148
C6 H9 2.9148
C6 H11 2.7392
C6 H12 2.7392
C6 H13 1.0863
C6 H14 1.0969
C6 H15 1.0969
H7 H8 1.7750
H7 H9 1.7692
H7 H13 2.2629
H8 H9 1.7750
H9 H13 2.2629
H10 H11 1.7826
H10 H12 1.7826
H11 H12 1.7771
H11 H15 2.5608
H12 H14 2.5608
H13 H14 1.7676
H13 H15 1.7676
H14 H15 1.7722

Dimethylammonium, [C2H8N+, symmetry: C2v]

Dimethylammonium, C₂H₈N+

Symmetry: C_2v
Optimization program: Gaussian 03, Revision C.02
Level of theory: rb3lyp/6-31+g(d)
Date: Jul 13, 2021
Contributor: Ilia A. Guzei

Electron count : 26
Estimated fragment volume, Å³ : 82

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 0.000000 0.000000 0.540384
C2 6 0.000000 1.269472 -0.276322
C3 6 0.000000 -1.269472 -0.276322
H4 1 -0.817610 0.000000 1.161891
H5 1 0.817610 0.000000 1.161891
H6 1 -0.895586 1.277341 -0.899023
H7 1 0.000000 2.123808 0.402743
H8 1 0.895586 1.277341 -0.899023
H9 1 0.895586 -1.277341 -0.899023
H10 1 0.000000 -2.123808 0.402743
H11 1 -0.895586 -1.277341 -0.899023
FEND

FRAG 17
N1 7 0.000000 0.000000 0.540384
C2 6 0.000000 1.269472 -0.276322
C3 6 0.000000 -1.269472 -0.276322
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.5095
N1 C3 1.5095
N1 H4 1.0270
N1 H5 1.0270
N1 H6 2.1226
N1 H7 2.1283
N1 H8 2.1226
N1 H9 2.1226
N1 H10 2.1283
N1 H11 2.1226
C2 C3 2.5389
C2 H4 2.0853
C2 H5 2.0853
C2 H6 1.0908
C2 H7 1.0913
C2 H8 1.0908
C2 H9 2.7706
C2 H11 2.7706
C3 H4 2.0853
C3 H5 2.0853
C3 H6 2.7706
C3 H8 2.7706
C3 H9 1.0908
C3 H10 1.0913
C3 H11 1.0908
H4 H5 1.6352
H4 H6 2.4259
H4 H7 2.3990
H4 H8 2.9688
H4 H9 2.9688
H4 H10 2.3990
H4 H11 2.4259
H5 H6 2.9688
H5 H7 2.3990
H5 H8 2.4259
H5 H9 2.4259
H5 H10 2.3990
H5 H11 2.9688
H6 H7 1.7925
H6 H8 1.7912
H6 H11 2.5547
H7 H8 1.7925
H8 H9 2.5547
H9 H10 1.7925
H9 H11 1.7912
H10 H11 1.7925

Dimethyl carbonate [C3H6O3, symmetry: C2v]

Dimethyl carbonate, C3H6O3

Dimethyl_carbonate

Symmetry: C2
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Jul 24, 2020
Contributor: Ilia A. Guzei (motivated by John Bacsa)

Electron count : 48
Estimated fragment volume, Å³ : 114

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -0.000002 1.085674 -0.653999
O2 8 -0.000001 0.000000 1.346705
O3 8 -0.000001 -1.085674 -0.653999
C4 6 0.000001 2.345046 0.042434
C5 6 -0.000003 0.000000 0.131908
C6 6 0.000001 -2.345046 0.042434
H7 1 0.000001 3.102325 -0.741894
H8 1 -0.892834 2.435839 0.666729
H9 1 0.892836 2.435836 0.666728
H10 1 -0.892835 -2.435839 0.666728
H11 1 0.000002 -3.102325 -0.741894
H12 1 0.892835 -2.435836 0.666729
FEND

FRAG 17
O1 8 -0.000002 1.085674 -0.653999
O2 8 -0.000001 0.000000 1.346705
O3 8 -0.000001 -1.085674 -0.653999
C4 6 0.000001 2.345046 0.042434
C5 6 -0.000003 0.000000 0.131908
C6 6 0.000001 -2.345046 0.042434
FEND

Optimized distances shorter than 3 Angstroms
O1 O2 2.2763
O1 O3 2.1713
O1 C4 1.4391
O1 C5 1.3403
O1 H7 2.0186
O1 H8 2.0891
O1 H9 2.0891
O2 O3 2.2763
O2 C4 2.6833
O2 C5 1.2148
O2 C6 2.6833
O2 H8 2.6819
O2 H9 2.6819
O2 H10 2.6819
O2 H12 2.6819
O3 C5 1.3403
O3 C6 1.4391
O3 H10 2.0891
O3 H11 2.0186
O3 H12 2.0891
C4 C5 2.3468
C4 H7 1.0902
C4 H8 1.0932
C4 H9 1.0932
C5 C6 2.3468
C5 H8 2.6489
C5 H9 2.6489
C5 H10 2.6489
C5 H12 2.6489
C6 H10 1.0932
C6 H11 1.0902
C6 H12 1.0932
H7 H8 1.7960
H7 H9 1.7960
H8 H9 1.7857
H10 H11 1.7960
H10 H12 1.7857
H11 H12 1.7960

Dimethylfluorene [C15H14, C2v]

2,7-Dimethyl-9H-fluorene, C₁₅H₁₄

Symmetry: C2v
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Nov 5, 2020
Contributor: Ilia A. Guzei

Electron count : 104
Estimated fragment volume, Å³ : 280

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.000046 -0.000000 1.821063
C2 6 0.000018 -1.185682 0.874103
C3 6 -0.000001 -2.544498 1.163195
C4 6 -0.000026 -3.488590 0.119226
C5 6 -0.000030 -3.026294 -1.206444
C6 6 -0.000011 -1.660343 -1.508852
C7 6 0.000013 -0.734709 -0.464084
C8 6 0.000027 0.734709 -0.464084
C9 6 0.000060 1.660343 -1.508852
C10 6 0.000098 3.026294 -1.206443
C11 6 0.000088 3.488590 0.119226
C12 6 0.000082 2.544498 1.163195
C13 6 0.000041 1.185682 0.874103
C14 6 -0.000046 -4.969061 0.428826
C15 6 -0.000093 4.969061 0.428826
H16 1 0.881040 -0.000008 2.478502
H17 1 -0.880921 0.000008 2.478537
H18 1 0.000002 -2.887759 2.197294
H19 1 -0.000049 -3.750244 -2.018713
H20 1 -0.000016 -1.334044 -2.546349
H21 1 0.000085 1.334044 -2.546349
H22 1 0.000145 3.750244 -2.018713
H23 1 0.000120 2.887759 2.197294
H24 1 0.882771 -5.256524 1.014693
H25 1 -0.882860 -5.256496 1.014713
H26 1 -0.000066 -5.568936 -0.487413
H27 1 -0.884064 5.256778 1.012840
H28 1 0.881562 5.256242 1.016563
H29 1 0.001985 5.568935 -0.487411
FEND

FRAG 17
C1 6 0.000046 -0.000000 1.821063
C2 6 0.000018 -1.185682 0.874103
C3 6 -0.000001 -2.544498 1.163195
C4 6 -0.000026 -3.488590 0.119226
C5 6 -0.000030 -3.026294 -1.206444
C6 6 -0.000011 -1.660343 -1.508852
C7 6 0.000013 -0.734709 -0.464084
C8 6 0.000027 0.734709 -0.464084
C9 6 0.000060 1.660343 -1.508852
C10 6 0.000098 3.026294 -1.206443
C11 6 0.000088 3.488590 0.119226
C12 6 0.000082 2.544498 1.163195
C13 6 0.000041 1.185682 0.874103
C14 6 -0.000046 -4.969061 0.428826
C15 6 -0.000093 4.969061 0.428826
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5174
C1 C3 2.6282
C1 C7 2.4004
C1 C8 2.4004
C1 C12 2.6282
C1 C13 1.5174
C1 H16 1.0993
C1 H17 1.0993
C1 H18 2.9122
C1 H23 2.9122
C2 C3 1.3892
C2 C4 2.4235
C2 C5 2.7779
C2 C6 2.4298
C2 C7 1.4121
C2 C8 2.3407
C2 C13 2.3714
C2 H16 2.1809
C2 H17 2.1809
C2 H18 2.1559
C3 C4 1.4075
C3 C5 2.4181
C3 C6 2.8145
C3 C7 2.4338
C3 C14 2.5333
C3 H16 2.9968
C3 H17 2.9968
C3 H18 1.0896
C3 H24 2.8559
C3 H25 2.8559
C4 C5 1.4040
C4 C6 2.4481
C4 C7 2.8150
C4 C14 1.5125
C4 H18 2.1632
C4 H19 2.1539
C4 H24 2.1695
C4 H25 2.1695
C4 H26 2.1670
C5 C6 1.3990
C5 C7 2.4088
C5 C14 2.5394
C5 H19 1.0881
C5 H20 2.1585
C5 H26 2.6424
C6 C7 1.3958
C6 C8 2.6130
C6 H19 2.1512
C6 H20 1.0876
C7 C8 1.4694
C7 C9 2.6130
C7 C13 2.3407
C7 H20 2.1668
C7 H21 2.9352
C8 C9 1.3958
C8 C10 2.4088
C8 C11 2.8150
C8 C12 2.4338
C8 C13 1.4121
C8 H20 2.9352
C8 H21 2.1668
C9 C10 1.3990
C9 C11 2.4481
C9 C12 2.8145
C9 C13 2.4298
C9 H21 1.0876
C9 H22 2.1512
C10 C11 1.4040
C10 C12 2.4181
C10 C13 2.7779
C10 C15 2.5394
C10 H21 2.1585
C10 H22 1.0881
C10 H29 2.6424
C11 C12 1.4075
C11 C13 2.4235
C11 C15 1.5125
C11 H22 2.1539
C11 H23 2.1632
C11 H27 2.1695
C11 H28 2.1695
C11 H29 2.1670
C12 C13 1.3892
C12 C15 2.5333
C12 H16 2.9968
C12 H17 2.9968
C12 H23 1.0896
C12 H27 2.8567
C12 H28 2.8552
C13 H16 2.1809
C13 H17 2.1809
C13 H23 2.1559
C14 H18 2.7312
C14 H19 2.7342
C14 H24 1.0978
C14 H25 1.0978
C14 H26 1.0951
C15 H22 2.7342
C15 H23 2.7312
C15 H27 1.0978
C15 H28 1.0978
C15 H29 1.0951
H16 H17 1.7620
H18 H24 2.7909
H18 H25 2.7909
H19 H20 2.4731
H19 H26 2.3775
H20 H21 2.6681
H21 H22 2.4731
H22 H29 2.3775
H23 H27 2.7923
H23 H28 2.7894
H24 H25 1.7656
H24 H26 1.7701
H25 H26 1.7701
H27 H28 1.7656
H27 H29 1.7701
H28 H29 1.7701

N,N-dimethylformamide [DMF, C3H7NO, symmetry: Cs]

N,N-dimethylformamide (DMF), C₃H₇NO

Dimethylformamide

Symmetry: C_s (this is the most stable conformation among three C_s-optimized)
Optimization program: Gaussian03
Level of theory: rb3lyp/6-311+G(d)
Date: August 25, 2010
Contributor: Ilia A. Guzei, motivated by Nikolay Gerasimchuk, Missouri State University

Electron count : 40
Estimated fragment volume, Å³ : 105

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 0.000000 0.000000 0.000000
C2 6 0.000000 1.216399 0.000000
H3 1 -0.860663 1.800161 -0.375004
N4 7 1.011016 2.016546 0.440516
C5 6 2.232877 1.437127 0.972900
H6 1 2.148258 0.353222 0.936030
H7 1 2.389029 1.751013 2.010349
H8 1 3.099015 1.751013 0.380879
C9 6 0.913861 3.462968 0.398184
H10 1 1.706242 3.892418 -0.224184
H11 1 -0.049196 3.757138 -0.021436
H12 1 0.997567 3.892418 1.402277
FEND

FRAG 17
O1 8 0.000000 0.000000 0.000000
C2 6 0.000000 1.216399 0.000000
N4 7 1.011016 2.016546 0.440516
C5 6 2.232877 1.437127 0.972900
C9 6 0.913861 3.462968 0.398184
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 1.2164
O1 H3 2.0303
O1 N4 2.2984
O1 C5 2.8280
O1 H6 2.3698
C2 H3 1.1055
C2 N4 1.3625
C2 C5 2.4456
C2 H6 2.4972
C2 C9 2.4578
C2 H11 2.5413
H3 N4 2.0531
H3 C9 2.5518
H3 H11 2.1478
N4 C5 1.4533
N4 H6 2.0750
N4 H7 2.1057
N4 H8 2.1057
N4 C9 1.4503
N4 H10 2.1081
N4 H11 2.0898
N4 H12 2.1081
C5 H6 1.0878
C5 H7 1.0951
C5 H8 1.0951
C5 C9 2.4848
C5 H10 2.7819
C5 H12 2.7819
H6 H7 1.7793
H6 H8 1.7793
H7 H8 1.7774
H7 C9 2.7760
H7 H12 2.6252
H8 C9 2.7760
H8 H10 2.6252
C9 H10 1.0953
C9 H11 1.0909
C9 H12 1.0953
H10 H11 1.7723
H10 H12 1.7741
H11 H12 1.7723

Dimethylpyrazolato anion, [C5H7N-, symmetry: C2v]

Dimethylpyrazolato anion, [C₅H₇N]^–

Symmetry: C_2v
Optimization program: Gaussian(R) 03
Level of theory: b3lyp/6-31+g(d)
Date: Apr 24, 2020
Contributor: Ilia A. Guzei

Electron count : 45
Estimated fragment volume, Å³ : 119

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 0.000000 0.683863 -1.193529
N2 7 0.000000 -0.683863 -1.193529
C3 6 0.000000 2.576400 0.408869
C4 6 0.000000 1.105878 0.089433
C5 6 0.000000 0.000000 0.963105
C6 6 0.000000 -1.105878 0.089433
C7 6 0.000000 -2.576400 0.408869
H8 1 0.884488 2.885985 0.989816
H9 1 -0.884488 2.885985 0.989816
H10 1 0.000000 3.146971 -0.529219
H11 1 0.000000 0.000000 2.050320
H12 1 0.884488 -2.885985 0.989816
H13 1 0.000000 -3.146971 -0.529219
H14 1 -0.884488 -2.885985 0.989816
FEND

FRAG 17
N1 7 0.000000 0.683863 -1.193529
N2 7 0.000000 -0.683863 -1.193529
C3 6 0.000000 2.576400 0.408869
C4 6 0.000000 1.105878 0.089433
C5 6 0.000000 0.000000 0.963105
C6 6 0.000000 -1.105878 0.089433
C7 6 0.000000 -2.576400 0.408869
FEND

Optimized distances shorter than 3 Angstroms
N1 N2 1.3677
N1 C3 2.4798
N1 C4 1.3506
N1 C5 2.2625
N1 C6 2.2021
N1 H10 2.5511
N2 C4 2.2021
N2 C5 2.2625
N2 C6 1.3506
N2 C7 2.4798
N2 H13 2.5511
C3 C4 1.5048
C3 C5 2.6353
C3 H8 1.1026
C3 H9 1.1026
C3 H10 1.0980
C4 C5 1.4094
C4 C6 2.2118
C4 H8 2.1822
C4 H9 2.1822
C4 H10 2.1328
C4 H11 2.2512
C5 C6 1.4094
C5 C7 2.6353
C5 H11 1.0872
C6 C7 1.5048
C6 H11 2.2512
C6 H12 2.1822
C6 H13 2.1328
C6 H14 2.1822
C7 H12 1.1026
C7 H13 1.0980
C7 H14 1.1026
H8 H9 1.7690
H8 H10 1.7770
H9 H10 1.7770
H12 H13 1.7770
H12 H14 1.7690
H13 H14 1.7770

Dimethylsulfoxide [C2H6OS, symmetry: Cs]

Dimethylsulfoxide, C₂H₆OS

Dimethylsulfoxide

Symmetry: C_S
Optimization program: Gaussian03
Level of theory: rpbe1pbe/6-311+G(d)
Date: March 15, 2010
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³: 86

Idealized geometry with and without H atom(s)
FRAG 17
S1 4 0.442608 0.200115 0.000000
O1 3 -0.312244 1.500793 0.000000
C1 1 -0.234620 -0.801461 1.350630
H1 2 -1.321968 -0.839701 1.260144
H2 2 0.198734 -1.803596 1.327200
H3 2 0.037962 -0.304652 2.282013
C2 1 -0.234620 -0.801461 -1.350630
H4 2 0.198734 -1.803596 -1.327200
H5 2 -1.321968 -0.839701 -1.260144
H6 2 0.037962 -0.304652 -2.282013
FEND

FRAG 17
S1 4 0.442608 0.200115 0.000000
O1 3 -0.312244 1.500793 0.000000
C1 1 -0.234620 -0.801461 1.350630
C2 1 -0.234620 -0.801461 -1.350630
FEND

Optimized distances shorter than 3 Angstroms
S1 O1 1.5038
S1 C1 1.8127
S1 H1 2.4048
S1 H2 2.4157
S1 H3 2.3719
S1 C2 1.8127
S1 H4 2.4157
S1 H5 2.4048
S1 H6 2.3719
O1 C1 2.6703
O1 H1 2.8435
O1 H3 2.9308
O1 C2 2.6703
O1 H5 2.8435
O1 H6 2.9308
C1 H1 1.0918
C1 H2 1.0921
C1 H3 1.0902
C1 C2 2.7013
C1 H4 2.8919
C1 H5 2.8284
H1 H2 1.8017
H1 H3 1.7832
H1 C2 2.8284
H1 H5 2.5203
H2 H3 1.7845
H2 C2 2.8919
H2 H4 2.6544
C2 H4 1.0921
C2 H5 1.0918
C2 H6 1.0902
H4 H5 1.8017
H4 H6 1.7845
H5 H6 1.7832

Dimethylthienothiophene [C8H8S2, symmetry: C2h]

Dimethylthienothiophene, C₈H₈S₂

Dimethylthienothiophene

Symmetry: C_2h
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311++g(3df,2p)
Date: Apr 30, 2020
Contributor: Ilia A. Guzei

Electron count : 88
Estimated fragment volume, Å³ : 180

Idealized geometry with and without H atom(s)
FRAG 17
S1 16 -0.000516 0.000000 -0.000140
S2 16 0.000516 0.000000 4.152897
C3 6 2.768933 0.000000 -0.528506
C4 6 1.678776 0.000000 0.494998
C5 6 1.803325 0.000000 1.853722
C6 6 0.541318 0.000000 2.507372
C7 6 -0.541318 0.000000 1.645385
C8 6 -1.803325 0.000000 2.299036
C9 6 -1.678776 0.000000 3.657759
C10 6 -2.768933 0.000000 4.681263
H11 1 3.739775 0.000000 -0.034154
H12 1 2.721985 0.880099 -1.173088
H13 1 2.721985 -0.880099 -1.173088
H14 1 2.759791 0.000000 2.355527
H15 1 -2.759791 0.000000 1.797230
H16 1 -3.739775 0.000000 4.186912
H17 1 -2.721985 -0.880099 5.325845
H18 1 -2.721985 0.880099 5.325845
FEND

FRAG 17
S1 16 -0.000516 0.000000 -0.000140
S2 16 0.000516 0.000000 4.152897
C3 6 2.768933 0.000000 -0.528506
C4 6 1.678776 0.000000 0.494998
C5 6 1.803325 0.000000 1.853722
C6 6 0.541318 0.000000 2.507372
C7 6 -0.541318 0.000000 1.645385
C8 6 -1.803325 0.000000 2.299036
C9 6 -1.678776 0.000000 3.657759
C10 6 -2.768933 0.000000 4.681263
FEND

Optimized distances shorter than 3 Angstroms
S1 C3 2.8194
S1 C4 1.7508
S1 C5 2.5866
S1 C6 2.5654
S1 C7 1.7321
S1 C8 2.9217
S2 C5 2.9217
S2 C6 1.7321
S2 C7 2.5654
S2 C8 2.5866
S2 C9 1.7508
S2 C10 2.8194
C3 C4 1.4953
C3 C5 2.5705
C3 H11 1.0895
C3 H12 1.0919
C3 H13 1.0919
C3 H14 2.8840
C4 C5 1.3644
C4 C6 2.3116
C4 C7 2.5004
C4 H11 2.1278
C4 H12 2.1553
C4 H13 2.1553
C4 H14 2.1518
C5 C6 1.4212
C5 C7 2.3539
C5 H11 2.7044
C5 H14 1.0801
C6 C7 1.3839
C6 C8 2.3539
C6 C9 2.5004
C6 H14 2.2237
C7 C8 1.4212
C7 C9 2.3116
C7 H15 2.2237
C8 C9 1.3644
C8 C10 2.5705
C8 H15 1.0801
C8 H16 2.7044
C9 C10 1.4953
C9 H15 2.1518
C9 H16 2.1278
C9 H17 2.1553
C9 H18 2.1553
C10 H15 2.8840
C10 H16 1.0895
C10 H17 1.0919
C10 H18 1.0919
H11 H12 1.7629
H11 H13 1.7629
H11 H14 2.5828
H12 H13 1.7602
H15 H16 2.5828
H16 H17 1.7628
H16 H18 1.7628
H17 H18 1.7602

Dioxane [C4H8O2, symmetry: C2h]

Dioxane, C₄H₈O₂

Dioxane

Symmetry: C_2h
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: March 10, 2014
Contributor: Ilia A. Guzei

Electron count : 48
Estimated fragment volume, Å³ : 124

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -0.019137 -0.029588 0.011353
C2 6 0.006251 0.003805 1.435238
C3 6 1.443149 0.000570 1.945240
O4 8 2.145171 -1.138002 1.455314
C5 6 2.119784 -1.171395 0.031428
C6 6 0.682885 -1.168160 -0.478573
H7 1 -0.530996 -0.867099 1.845362
H8 1 -0.518457 0.915012 1.739097
H9 1 1.474122 -0.055464 3.037873
H10 1 1.948929 0.925976 1.624118
H11 1 2.644491 -2.082602 -0.272431
H12 1 2.657030 -0.300491 -0.378695
H13 1 0.177105 -2.093567 -0.157451
H14 1 0.651912 -1.112127 -1.571206
FEND

FRAG 17
O1 8 -0.019137 -0.029588 0.011353
C2 6 0.006251 0.003805 1.435238
C3 6 1.443149 0.000570 1.945240
O4 8 2.145171 -1.138002 1.455314
C5 6 2.119784 -1.171395 0.031428
C6 6 0.682885 -1.168160 -0.478573
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 1.4245
O1 C3 2.4247
O1 O4 2.8280
O1 C5 2.4247
O1 C6 1.4245
O1 H7 2.0801
O1 H8 2.0314
O1 H10 2.7180
O1 H12 2.7180
O1 H13 2.0801
O1 H14 2.0314
C2 C3 1.5247
C2 O4 2.4247
C2 C5 2.7962
C2 C6 2.3439
C2 H7 1.1024
C2 H8 1.0945
C2 H9 2.1741
C2 H10 2.1587
C2 H13 2.6391
C3 O4 1.4245
C3 C5 2.3439
C3 C6 2.7962
C3 H7 2.1587
C3 H8 2.1741
C3 H9 1.0945
C3 H10 1.1024
C3 H12 2.6391
O4 C5 1.4245
O4 C6 2.4247
O4 H7 2.7180
O4 H9 2.0314
O4 H10 2.0801
O4 H11 2.0314
O4 H12 2.0801
O4 H13 2.7180
C5 C6 1.5247
C5 H10 2.6391
C5 H11 1.0945
C5 H12 1.1024
C5 H13 2.1587
C5 H14 2.1741
C6 H7 2.6391
C6 H11 2.1741
C6 H12 2.1587
C6 H13 1.1024
C6 H14 1.0945
H7 H8 1.7853
H7 H9 2.4701
H7 H13 2.4529
H8 H9 2.5689
H8 H10 2.4701
H9 H10 1.7853
H10 H12 2.4529
H11 H12 1.7853
H11 H13 2.4701
H11 H14 2.5689
H12 H14 2.4701
H13 H14 1.7853

1,3-Di-tert-butyl-5-methylbenzene [C15H24, symmetry: CS]

1,3-Di-tert-butyl-5-methylbenzene, C₁₅H₂₄

Symmetry: C1 (lower than the idealized symmetry C_s)
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Aug 15, 2022
Contributor: Ilia A. Guzei

Electron count : 114
Estimated fragment volume, Å3 : 330

Possible distance restraints based on the DFT-optimized geometry
DFIX 1.402 0.007 C4 C5 C5 C6 C1 C6 C3 C4 C1 C2 C2 C3
DFIX 1.514 0.008 C5 C15
DFIX 1.546 0.008 C1 C7 C3 C11 C11 C14 C11 C13 C7 C9 C7 C8 C11 C12 C7 C10
DFIX 2.404 0.012 C2 C4 C2 C6 C4 C6
DFIX 2.452 0.012 C1 C5 C3 C5 C1 C3
DFIX 2.508 0.013 C8 C9 C13 C14 C3 C12 C1 C10 C12 C13 C8 C10 C9 C10 C12 C14
DFIX 2.530 0.013 C6 C15 C4 C15
DFIX 2.563 0.013 C1 C9 C3 C14 C1 C8 C3 C13 C6 C7 C2 C7 C4 C11 C2 C11
DFIX 2.787 0.014 C2 C5
DFIX 2.812 0.014 C1 C4 C3 C6
DFIX 2.940 0.015 C4 C14 C6 C9 C2 C8 C2 C13

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -1.677903 1.745130 -0.286599
C2 6 -0.278356 1.818995 -0.374107
C3 6 0.436161 3.001049 -0.120943
C4 6 -0.300785 4.142943 0.225535
C5 6 -1.696407 4.113635 0.325296
C6 6 -2.367952 2.912095 0.072680
C7 6 -2.421732 0.410200 -0.504330
C8 6 -1.681775 -0.502410 -1.508573
C9 6 -3.849833 0.635739 -1.050658
C10 6 -2.520843 -0.325802 0.855357
C11 6 1.970160 3.056794 -0.283804
C12 6 2.295609 3.438090 -1.749787
C13 6 2.631623 1.696063 0.032112
C14 6 2.605651 4.108149 0.654041
C15 6 -2.468953 5.368014 0.672768
H16 1 0.272504 0.927158 -0.643289
H17 1 0.207375 5.081307 0.426972
H18 1 -3.450054 2.901332 0.163928
H19 1 -0.706959 -0.833340 -1.134945
H20 1 -1.524615 0.003626 -2.468720
H21 1 -2.275757 -1.405256 -1.695264
H22 1 -4.493395 1.159720 -0.336190
H23 1 -4.323657 -0.331060 -1.259451
H24 1 -3.835005 1.213778 -1.982495
H25 1 -1.525076 -0.532503 1.264927
H26 1 -3.047574 -1.282416 0.739581
H27 1 -3.066780 0.276883 1.590736
H28 1 3.381706 3.489012 -1.903930
H29 1 1.886515 2.699395 -2.449080
H30 1 1.868885 4.414752 -2.006913
H31 1 3.722689 1.793732 -0.021171
H32 1 2.371867 1.348984 1.039437
H33 1 2.345927 0.915399 -0.680858
H34 1 2.345598 3.918323 1.702368
H35 1 2.297790 5.129684 0.407243
H36 1 3.698110 4.072354 0.564374
H37 1 -1.881593 6.037432 1.311451
H38 1 -3.401669 5.132903 1.197976
H39 1 -2.737656 5.932417 -0.230943
FEND

FRAG 17
C1 6 -1.677903 1.745130 -0.286599
C2 6 -0.278356 1.818995 -0.374107
C3 6 0.436161 3.001049 -0.120943
C4 6 -0.300785 4.142943 0.225535
C5 6 -1.696407 4.113635 0.325296
C6 6 -2.367952 2.912095 0.072680
C7 6 -2.421732 0.410200 -0.504330
C8 6 -1.681775 -0.502410 -1.508573
C9 6 -3.849833 0.635739 -1.050658
C10 6 -2.520843 -0.325802 0.855357
C11 6 1.970160 3.056794 -0.283804
C12 6 2.295609 3.438090 -1.749787
C13 6 2.631623 1.696063 0.032112
C14 6 2.605651 4.108149 0.654041
C15 6 -2.468953 5.368014 0.672768
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.4042
C1 C3 2.4646
C1 C4 2.8122
C1 C5 2.4463
C1 C6 1.4025
C1 C7 1.5436
C1 C8 2.5583
C1 C9 2.5557
C1 C10 2.5107
C1 H16 2.1449
C1 H18 2.1634
C1 H19 2.8829
C1 H20 2.7961
C1 H22 2.8761
C1 H24 2.7949
C1 H25 2.7601
C1 H27 2.7585
C2 C3 1.4042
C2 C4 2.4002
C2 C5 2.7866
C2 C6 2.4002
C2 C7 2.5682
C2 C8 2.9403
C2 C11 2.5683
C2 C13 2.9408
C2 H16 1.0823
C2 H19 2.7924
C2 H33 2.7924
C3 C4 1.4025
C3 C5 2.4464
C3 C6 2.8122
C3 C11 1.5436
C3 C12 2.5103
C3 C13 2.5586
C3 C14 2.5560
C3 H16 2.1449
C3 H17 2.1633
C3 H29 2.7595
C3 H30 2.7583
C3 H32 2.7969
C3 H33 2.8828
C3 H34 2.7950
C3 H35 2.8768
C4 C5 1.3995
C4 C6 2.4107
C4 C11 2.5683
C4 C14 2.9381
C4 C15 2.5302
C4 H17 1.0860
C4 H35 2.7855
C4 H37 2.6958
C5 C6 1.3995
C5 C15 1.5136
C5 H17 2.1380
C5 H18 2.1380
C5 H37 2.1697
C5 H38 2.1699
C5 H39 2.1683
C6 C7 2.5681
C6 C9 2.9393
C6 C15 2.5302
C6 H18 1.0860
C6 H22 2.7849
C6 H38 2.6957
C7 C8 1.5456
C7 C9 1.5456
C7 C10 1.5493
C7 H16 2.7469
C7 H18 2.7766
C7 H19 2.2101
C7 H20 2.1975
C7 H21 2.1761
C7 H22 2.2095
C7 H23 2.1765
C7 H24 2.1973
C7 H25 2.1961
C7 H26 2.1918
C7 H27 2.1962
C8 C9 2.4911
C8 C10 2.5146
C8 H16 2.5713
C8 H19 1.0952
C8 H20 1.0967
C8 H21 1.0967
C8 H23 2.6591
C8 H24 2.7940
C8 H25 2.7781
C8 H26 2.7437
C9 C10 2.5147
C9 H18 2.6015
C9 H20 2.7959
C9 H21 2.6569
C9 H22 1.0951
C9 H23 1.0967
C9 H24 1.0967
C9 H26 2.7437
C9 H27 2.7783
C10 H19 2.7403
C10 H21 2.7805
C10 H22 2.7418
C10 H23 2.7790
C10 H25 1.0964
C10 H26 1.0982
C10 H27 1.0964
C11 C12 1.5493
C11 C13 1.5456
C11 C14 1.5456
C11 H16 2.7471
C11 H17 2.7769
C11 H28 2.1918
C11 H29 2.1962
C11 H30 2.1962
C11 H31 2.1762
C11 H32 2.1975
C11 H33 2.2101
C11 H34 2.1973
C11 H35 2.2095
C11 H36 2.1764
C12 C13 2.5145
C12 C14 2.5147
C12 H28 1.0982
C12 H29 1.0964
C12 H30 1.0964
C12 H31 2.7800
C12 H33 2.7403
C12 H35 2.7412
C12 H36 2.7793
C13 C14 2.4911
C13 H16 2.5715
C13 H28 2.7433
C13 H29 2.7782
C13 H31 1.0967
C13 H32 1.0966
C13 H33 1.0952
C13 H34 2.7946
C13 H36 2.6585
C14 H17 2.5981
C14 H28 2.7439
C14 H30 2.7780
C14 H31 2.6571
C14 H32 2.7957
C14 H34 1.0967
C14 H35 1.0951
C14 H36 1.0967
C15 H17 2.7028
C15 H18 2.7030
C15 H37 1.0959
C15 H38 1.0959
C15 H39 1.0988
H16 H19 2.0737
H16 H20 2.7230
H16 H32 2.7234
H16 H33 2.0738
H17 H34 2.7479
H17 H35 2.0911
H17 H37 2.4618
H18 H22 2.0909
H18 H24 2.7574
H18 H38 2.4600
H19 H20 1.7743
H19 H21 1.7613
H19 H25 2.5533
H20 H21 1.7741
H20 H24 2.6531
H21 H23 2.3532
H21 H26 2.5572
H22 H23 1.7617
H22 H24 1.7739
H22 H27 2.5549
H23 H24 1.7743
H23 H26 2.5553
H25 H26 1.7766
H25 H27 1.7715
H26 H27 1.7766
H28 H29 1.7766
H28 H30 1.7766
H28 H31 2.5564
H28 H36 2.5560
H29 H30 1.7715
H29 H33 2.5535
H30 H35 2.5541
H31 H32 1.7741
H31 H33 1.7613
H31 H36 2.3528
H32 H33 1.7743
H32 H34 2.6536
H34 H35 1.7740
H34 H36 1.7743
H35 H36 1.7617
H37 H38 1.7725
H37 H39 1.7672
H38 H39 1.7669

Dithiolane [C3H6S2, Cs]

Dithiolane, C₃H₆S₂

Dithiolane

Symmetry: C2
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d)
Date: Apr 26, 2021
Contributor: Ilia A. Guzei. Requested by Subhrajyoti Bhandary, Ghent University, Belgium.

Idealized geometry with and without H atom(s)
FRAG 17
S1 16 0.204227 1.937227 -0.034660
S2 16 -2.268287 0.187863 0.048145
C3 6 -0.425155 0.205254 0.016311
C4 6 -1.398391 2.741295 0.349581
C5 6 -2.489843 1.960684 -0.364857
H6 1 -0.074559 -0.306899 0.911086
H7 1 -0.049271 -0.308842 -0.867010
H8 1 -1.567139 2.760247 1.427324
H9 1 -1.330606 3.768427 -0.017666
H10 1 -3.484910 2.243460 -0.012230
H11 1 -2.440282 2.110098 -1.444479
FEND

FRAG 17
S1 16 0.204227 1.937227 -0.034660
S2 16 -2.268287 0.187863 0.048145
C3 6 -0.425155 0.205254 0.016311
C4 6 -1.398391 2.741295 0.349581
C5 6 -2.489843 1.960684 -0.364857
FEND

Optimized distances shorter than 3 Angstroms
S1 C3 1.8435
S1 C4 1.8337
S1 C5 2.7143
S1 H6 2.4512
S1 H7 2.4087
S1 H8 2.4398
S1 H9 2.3894
S2 C3 1.8435
S2 C4 2.7143
S2 C5 1.8337
S2 H6 2.4087
S2 H7 2.4512
S2 H10 2.3894
S2 H11 2.4398
C3 C4 2.7367
C3 C5 2.7367
C3 H6 1.0890
C3 H7 1.0890
C4 C5 1.5202
C4 H8 1.0910
C4 H9 1.0929
C4 H10 2.1754
C4 H11 2.1685
C5 H8 2.1685
C5 H9 2.1754
C5 H10 1.0929
C5 H11 1.0910
H6 H7 1.7783
H8 H9 1.7777
H8 H10 2.4530
H9 H10 2.6394
H9 H11 2.4530
H10 H11 1.7777

Ethanol [C2H6O, symmetry: Cs]

Ethanol, C₂H₆O

Ethanol

Symmetry: C_S, the most stable conformation
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(d)
Date: March 18, 2010
Contributor: Ilia A. Guzei

Electron count : 46
Estimated fragment volume, Å³ : 114

Idealized geometry with and without H atom(s)
FRAG 17
O1 3 -1.147741 -0.406185 0.000000
C1 1 -0.083071 0.548036 0.000000
C2 1 1.225516 -0.215926 0.000000
H1 2 -1.993992 0.055874 0.000000
H2 2 -0.148310 1.193128 0.887383
H3 2 -0.148310 1.193128 -0.887383
H4 2 2.074218 0.474339 0.000000
H5 2 1.299343 -0.852891 0.884848
H6 2 1.299343 -0.852891 -0.884848
FEND

FRAG 17
O1 3 -1.147741 -0.406185 0.000000
C1 1 -0.083071 0.548036 0.000000
C2 1 1.225516 -0.215926 0.000000
FEND

Optimized distances shorter than 3 Angstroms
O1 C1 1.4297
O1 C2 2.3809
O1 H1 0.9642
O1 H2 2.0843
O1 H3 2.0843
O1 H5 2.6402
O1 H6 2.6402
C1 C2 1.5153
C1 H1 1.9733
C1 H2 1.0990
C1 H3 1.0990
C1 H4 2.1585
C1 H5 2.1579
C1 H6 2.1579
C2 H2 2.1588
C2 H3 2.1588
C2 H4 1.0940
C2 H5 1.0928
C2 H6 1.0928
H1 H2 2.3425
H1 H3 2.3425
H2 H3 1.7748
H2 H4 2.4987
H2 H5 2.5064
H3 H4 2.4987
H3 H6 2.5064
H4 H5 1.7734
H4 H6 1.7734
H5 H6 1.7697

Ethyl acetate [C4H8O2, symmetry: Cs]

Ethyl acetate, C₄H₈O₂

Ethyl_acetate

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(d)
Date: April 15, 2010
Contributor: Ilia A. Guzei

Electron count : 48
Estimated fragment volume, Å³ : 124

Idealized geometry with and without H atom(s)
FRAG 17
O1 3 -0.787135 1.361478 -1.826069
O2 3 -1.250238 2.162490 0.179184
C1 1 -0.072846 0.126000 0.077980
H1a 2 -0.136453 0.236017 1.150047
H1b 2 0.965698 0.075555 -0.225039
H1c 2 -0.547327 -0.799197 -0.225039
C2 1 -0.733637 1.268944 -0.645662
C3 1 -1.903975 3.293234 -0.386436
H3a 2 -2.715755 2.950924 -1.014025
H3b 2 -1.202272 3.825940 -1.014025
C4 1 -2.401190 4.153250 0.753379
H4a 2 -1.579143 4.487041 1.375981
H4b 2 -2.907308 5.028662 0.359853
H4c 2 -3.100634 3.607395 1.375981
FEND

FRAG 17
O1 3 -0.787135 1.361478 -1.826069
O2 3 -1.250238 2.162490 0.179184
C1 1 -0.072846 0.126000 0.077980
C2 1 -0.733637 1.268944 -0.645662
C3 1 -1.903975 3.293234 -0.386436
C4 1 -2.401190 4.153250 0.753379
FEND

Optimized distances shorter than 3 Angstroms
O1 O2 2.2084
O1 C1 2.3795
O1 H1b 2.6999
O1 H1c 2.6999
O1 C2 1.1852
O1 C3 2.6555
O1 H3a 2.6278
O1 H3b 2.6278
O2 C1 2.3545
O2 H1a 2.4278
O2 C2 1.3212
O2 C3 1.4233
O2 H3a 2.0477
O2 H3b 2.0477
O2 C4 2.3701
O2 H4a 2.6352
O2 H4c 2.6352
C1 H1a 1.0796
C1 H1b 1.0830
C1 H1c 1.0830
C1 C2 1.5055
H1a H1b 1.7696
H1a H1c 1.7696
H1a C2 2.1560
H1b H1c 1.7477
H1b C2 2.1187
H1c C2 2.1187
C2 C3 2.3526
C2 H3a 2.6256
C2 H3b 2.6256
C3 H3a 1.0817
C3 H3b 1.0817
C3 C4 1.5120
C3 H4a 2.1533
C3 H4b 2.1390
C3 H4c 2.1533
H3a H3b 1.7482
H3a C4 2.1606
H3a H4b 2.4982
H3a H4c 2.5082
H3b C4 2.1606
H3b H4a 2.5082
H3b H4b 2.4982
C4 H4a 1.0839
C4 H4b 1.0851
C4 H4c 1.0839
H4a H4b 1.7578
H4a H4c 1.7575
H4b H4c 1.7578

Ethylammonium [C2H8N+, symmetry: Cs]

Ethylammonium, C₂H₈N

Ethylammonium

Symmetry: CS
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Sep 22, 2021
Contributor: Ilia A. Guzei

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -1.209453 -0.225199 0.000000
C2 6 0.074732 0.609749 0.000000
C3 6 1.298287 -0.290488 0.000000
H4 1 -1.257170 -0.834618 0.826515
H5 1 -2.052668 0.362462 0.000000
H6 1 -1.257170 -0.834618 -0.826515
H7 1 0.016168 1.241820 0.889243
H8 1 0.016168 1.241820 -0.889243
H9 1 1.344999 -0.923042 0.893636
H10 1 2.192790 0.340392 0.000000
H11 1 1.344999 -0.923042 -0.893636
FEND

FRAG 17
N1 7 -1.209453 -0.225199 0.000000
C2 6 0.074732 0.609749 0.000000
C3 6 1.298287 -0.290488 0.000000
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.5318
N1 C3 2.5086
N1 H4 1.0280
N1 H5 1.0278
N1 H6 1.0280
N1 H7 2.1083
N1 H8 2.1083
N1 H9 2.7948
N1 H11 2.7948
C2 C3 1.5191
C2 H4 2.1315
C2 H5 2.1417
C2 H6 2.1315
C2 H7 1.0926
C2 H8 1.0926
C2 H9 2.1821
C2 H10 2.1351
C2 H11 2.1821
C3 H4 2.7404
C3 H6 2.7404
C3 H7 2.1869
C3 H8 2.1869
C3 H9 1.0959
C3 H10 1.0946
C3 H11 1.0959
H4 H5 1.6580
H4 H6 1.6530
H4 H7 2.4366
H4 H8 2.9794
H4 H9 2.6045
H5 H6 1.6580
H5 H7 2.4175
H5 H8 2.4175
H6 H7 2.9794
H6 H8 2.4366
H6 H11 2.6045
H7 H8 1.7785
H7 H9 2.5402
H7 H10 2.5181
H8 H10 2.5181
H8 H11 2.5402
H9 H10 1.7645
H9 H11 1.7873
H10 H11 1.7645

Fluorobenzene [C6H5F, symmetry: C2v]

Fluorobenzene, C₆H₅F

Fluorobenzene

Symmetry: C_2v
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(d,p)
Date: June 6, 2019
Contributor: Ilia A. Guzei

Electron count : 50
Estimated fragment volume, Å³ : 123

Idealized geometry with and without H atom(s)
FRAG 17
F1 9 0.000000 0.000000 2.282066
C2 6 0.000000 0.000000 0.924597
C3 6 0.000000 1.215938 0.259126
C4 6 0.000000 1.206799 -1.135225
C5 6 0.000000 0.000000 -1.834032
C6 6 0.000000 -1.206799 -1.135225
C7 6 0.000000 -1.215938 0.259126
H8 1 0.000000 2.138830 0.825506
H9 1 0.000000 2.147394 -1.673852
H10 1 0.000000 0.000000 -2.917502
H11 1 0.000000 -2.147394 -1.673852
H12 1 0.000000 -2.138830 0.825506
FEND

FRAG 17
F1 9 0.000000 0.000000 2.282066
C2 6 0.000000 0.000000 0.924597
C3 6 0.000000 1.215938 0.259126
C4 6 0.000000 1.206799 -1.135225
C5 6 0.000000 0.000000 -1.834032
C6 6 0.000000 -1.206799 -1.135225
C7 6 0.000000 -1.215938 0.259126
FEND

Optimized distances shorter than 3 Angstroms
F1 C2 1.3575
F1 C3 2.3603
F1 C7 2.3603
F1 H8 2.5877
F1 H12 2.5877
C2 C3 1.3861
C2 C4 2.3873
C2 C5 2.7586
C2 C6 2.3873
C2 C7 1.3861
C2 H8 2.1411
C2 H12 2.1411
C3 C4 1.3944
C3 C5 2.4207
C3 C6 2.7953
C3 C7 2.4319
C3 H8 1.0828
C3 H9 2.1457
C4 C5 1.3945
C4 C6 2.4136
C4 C7 2.7953
C4 H8 2.1710
C4 H9 1.0839
C4 H10 2.1524
C5 C6 1.3945
C5 C7 2.4207
C5 H9 2.1534
C5 H10 1.0835
C5 H11 2.1534
C6 C7 1.3944
C6 H10 2.1524
C6 H11 1.0839
C6 H12 2.1710
C7 H11 2.1457
C7 H12 1.0828
H8 H9 2.4994
H9 H10 2.4815
H10 H11 2.4815
H11 H12 2.4994

Fluorene [C13H10, C2v]

Fluorene, C₁₃H₁₀

Symmetry: C2v
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Nov 5, 2020
Contributor: Ilia A. Guzei

Electron count : 88
Estimated fragment volume, Å³ : 232

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.000000 0.000000 1.834186
C2 6 -0.000000 -1.185058 0.887645
C3 6 -0.000000 -2.547081 1.173881
C4 6 -0.000000 -3.465658 0.115346
C5 6 -0.000000 -3.019836 -1.212913
C6 6 -0.000000 -1.652427 -1.505351
C7 6 -0.000000 -0.735264 -0.450208
C8 6 0.000000 0.735264 -0.450208
C9 6 0.000000 1.652427 -1.505351
C10 6 0.000000 3.019836 -1.212913
C11 6 0.000000 3.465658 0.115346
C12 6 0.000000 2.547081 1.173881
C13 6 0.000000 1.185058 0.887645
H14 1 0.880670 -0.000000 2.491920
H15 1 -0.880670 0.000000 2.491920
H16 1 -0.000000 -2.900266 2.203069
H17 1 -0.000000 -4.531836 0.327107
H18 1 -0.000000 -3.743542 -2.024110
H19 1 -0.000000 -1.314710 -2.538967
H20 1 0.000000 1.314710 -2.538967
H21 1 0.000000 3.743542 -2.024110
H22 1 0.000000 4.531836 0.327107
H23 1 0.000000 2.900266 2.203069
FEND

FRAG 17
C1 6 0.000000 0.000000 1.834186
C2 6 -0.000000 -1.185058 0.887645
C3 6 -0.000000 -2.547081 1.173881
C4 6 -0.000000 -3.465658 0.115346
C5 6 -0.000000 -3.019836 -1.212913
C6 6 -0.000000 -1.652427 -1.505351
C7 6 -0.000000 -0.735264 -0.450208
C8 6 0.000000 0.735264 -0.450208
C9 6 0.000000 1.652427 -1.505351
C10 6 0.000000 3.019836 -1.212913
C11 6 0.000000 3.465658 0.115346
C12 6 0.000000 2.547081 1.173881
C13 6 0.000000 1.185058 0.887645
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5167
C1 C3 2.6313
C1 C7 2.3998
C1 C8 2.3998
C1 C12 2.6313
C1 C13 1.5167
C1 H14 1.0992
C1 H15 1.0992
C1 H16 2.9236
C1 H23 2.9236
C2 C3 1.3918
C2 C4 2.4078
C2 C5 2.7890
C2 C6 2.4382
C2 C7 1.4114
C2 C8 2.3404
C2 C13 2.3701
C2 H14 2.1803
C2 H15 2.1803
C2 H16 2.1615
C3 C4 1.4015
C3 C5 2.4332
C3 C6 2.8247
C3 C7 2.4332
C3 H16 1.0881
C3 H17 2.1578
C4 C5 1.4011
C4 C6 2.4320
C4 C7 2.7884
C4 H16 2.1629
C4 H17 1.0870
C4 H18 2.1574
C5 C6 1.3983
C5 C7 2.4085
C5 H17 2.1582
C5 H18 1.0871
C5 H19 2.1601
C6 C7 1.3980
C6 C8 2.6104
C6 H18 2.1545
C6 H19 1.0874
C7 C8 1.4705
C7 C9 2.6104
C7 C13 2.3404
C7 H19 2.1676
C7 H20 2.9267
C8 C9 1.3980
C8 C10 2.4085
C8 C11 2.7884
C8 C12 2.4332
C8 C13 1.4114
C8 H19 2.9267
C8 H20 2.1676
C9 C10 1.3983
C9 C11 2.4320
C9 C12 2.8247
C9 C13 2.4382
C9 H20 1.0874
C9 H21 2.1545
C10 C11 1.4011
C10 C12 2.4332
C10 C13 2.7890
C10 H20 2.1601
C10 H21 1.0871
C10 H22 2.1582
C11 C12 1.4015
C11 C13 2.4078
C11 H21 2.1574
C11 H22 1.0870
C11 H23 2.1629
C12 C13 1.3918
C12 H22 2.1578
C12 H23 1.0881
C13 H14 2.1803
C13 H15 2.1803
C13 H23 2.1615
H14 H15 1.7613
H16 H17 2.4862
H17 H18 2.4798
H18 H19 2.4828
H19 H20 2.6294
H20 H21 2.4828
H21 H22 2.4798
H22 H23 2.4862

Formamidinium [CH5N2+,C2v]

Formamidinium CH₅N₂⁺

Symmetry: C2v
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+G(2d,p)
Date: Sep 17, 2021
Contributor: Ilia A. Guzei

Electron count : 24
Estimated fragment volume, Å³ : 67

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.000000 0.101693 0.000000
N2 7 -0.000000 0.702721 -1.163313
N3 7 0.000000 0.702721 1.163313
H4 1 -0.000000 -0.982975 0.000000
H5 1 -0.000000 1.710526 -1.264719
H6 1 -0.000000 0.155980 -2.013688
H7 1 0.000000 0.155980 2.013688
H8 1 0.000000 1.710526 1.264719
FEND

FRAG 17
C1 6 -0.000000 0.101693 0.000000
N2 7 -0.000000 0.702721 -1.163313
N3 7 0.000000 0.702721 1.163313
FEND

Optimized distances shorter than 3 Angstroms
C1 N2 1.3094
C1 N3 1.3094
C1 H4 1.0847
C1 H5 2.0464
C1 H6 2.0144
C1 H7 2.0144
C1 H8 2.0464
N2 N3 2.3266
N2 H4 2.0481
N2 H5 1.0129
N2 H6 1.0110
N2 H8 2.6289
N3 H4 2.0481
N3 H5 2.6289
N3 H7 1.0110
N3 H8 1.0129
H4 H5 2.9756
H4 H6 2.3135
H4 H7 2.3135
H4 H8 2.9756
H5 H6 1.7256
H5 H8 2.5294
H7 H8 1.7256

Fullerene [C60, symmetry: Ih]

Fullerene, C₆₀

Symmetry: I_h
Optimization program: Gaussian98
Level of theory: RHF/STO-3G
Date: December 3, 2014
Contributor: Lee Daniels. Source

Electron count : 360
Estimated fragment volume, Å³ : 840

Idealized geometry
FRAG 17
C1 6 0.726656 -1.000157 3.300459
C2 6 1.175755 0.382026 3.300459
C3 6 1.410183 -1.940951 2.581756
C4 6 2.281725 0.741377 2.581756
C5 6 2.281725 1.977639 1.817704
C6 6 0.000000 1.236262 3.300459
C7 6 0.000000 2.399147 2.581756
C8 6 1.175755 2.781173 1.817704
C9 6 -0.683527 -2.941108 1.817704
C10 6 -1.410183 -1.940951 2.581756
C11 6 0.683527 -2.941108 1.817704
C12 6 -0.726656 -1.000157 3.300459
C13 6 -1.175755 0.382026 3.300459
C14 6 -2.585938 -1.558925 1.817704
C15 6 -3.008381 -0.258779 1.817704
C16 6 -2.281725 0.741377 2.581756
C17 6 0.726656 -3.399304 -0.581443
C18 6 -0.726656 -3.399304 -0.581443
C19 6 1.410183 -3.177213 0.581443
C20 6 -1.410183 -3.177213 0.581443
C21 6 -2.585938 -2.322977 0.581443
C22 6 -1.175755 -2.781173 -1.817704
C23 6 -2.281725 -1.977639 -1.817704
C24 6 -3.008381 -1.741534 -0.581443
C25 6 3.008381 -1.741534 -0.581443
C26 6 2.281725 -1.977639 -1.817704
C27 6 2.585938 -2.322977 0.581443
C28 6 1.175755 -2.781173 -1.817704
C29 6 0.000000 -2.399147 -2.581756
C30 6 2.281725 -0.741377 -2.581756
C31 6 1.175755 -0.382026 -3.300459
C32 6 0.000000 -1.236262 -3.300459
C33 6 3.008381 -0.258779 1.817704
C34 6 3.457479 0.359351 0.581443
C35 6 2.585938 -1.558925 1.817704
C36 6 3.457479 -0.359351 -0.581443
C37 6 3.008381 0.258779 -1.817704
C38 6 3.008381 1.741534 0.581443
C39 6 2.585938 2.322977 -0.581443
C40 6 2.585938 1.558925 -1.817704
C41 6 -0.726656 1.000157 -3.300459
C42 6 0.726656 1.000157 -3.300459
C43 6 1.410183 1.940951 -2.581756
C44 6 -1.410183 1.940951 -2.581756
C45 6 -3.008381 0.258779 -1.817704
C46 6 -2.281725 -0.741377 -2.581756
C47 6 -1.175755 -0.382026 -3.300459
C48 6 -2.585938 1.558925 -1.817704
C49 6 -3.008381 1.741534 0.581443
C50 6 -3.457479 0.359351 0.581443
C51 6 -3.457479 -0.359351 -0.581443
C52 6 -2.585938 2.322977 -0.581443
C53 6 -0.726656 3.399304 0.581443
C54 6 -1.175755 2.781173 1.817704
C55 6 -2.281725 1.977639 1.817704
C56 6 -1.410183 3.177213 -0.581443
C57 6 0.683527 2.941108 -1.817704
C58 6 1.410183 3.177213 -0.581443
C59 6 0.726656 3.399304 0.581443
C60 6 -0.683527 2.941108 -1.817704
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.4533
C1 C3 1.3671
C1 C4 2.4429
C1 C6 2.3515
C1 C9 2.8204
C1 C10 2.4429
C1 C11 2.4429
C1 C12 1.4533
C1 C13 2.3515
C1 C33 2.8204
C1 C35 2.4429
C2 C3 2.4429
C2 C4 1.3671
C2 C5 2.4429
C2 C6 1.4533
C2 C7 2.4429
C2 C8 2.8204
C2 C12 2.3515
C2 C13 2.3515
C2 C33 2.4429
C2 C35 2.8204
C3 C4 2.8204
C3 C9 2.4429
C3 C10 2.8204
C3 C11 1.4533
C3 C12 2.4429
C3 C19 2.3515
C3 C27 2.3515
C3 C33 2.4429
C3 C35 1.4533
C4 C5 1.4533
C4 C6 2.4429
C4 C7 2.8204
C4 C8 2.4429
C4 C33 1.4533
C4 C34 2.3515
C4 C35 2.4429
C4 C38 2.3515
C5 C6 2.8204
C5 C7 2.4429
C5 C8 1.3671
C5 C33 2.3515
C5 C34 2.3515
C5 C38 1.4533
C5 C39 2.4429
C5 C58 2.8204
C5 C59 2.4429
C6 C7 1.3671
C6 C8 2.4429
C6 C12 2.3515
C6 C13 1.4533
C6 C16 2.4429
C6 C54 2.4429
C6 C55 2.8204
C7 C8 1.4533
C7 C13 2.4429
C7 C16 2.8204
C7 C53 2.3515
C7 C54 1.4533
C7 C55 2.4429
C7 C59 2.3515
C8 C38 2.4429
C8 C39 2.8204
C8 C53 2.3515
C8 C54 2.3515
C8 C58 2.4429
C8 C59 1.4533
C9 C10 1.4533
C9 C11 1.3671
C9 C12 2.4429
C9 C14 2.3515
C9 C17 2.8204
C9 C18 2.4429
C9 C19 2.4429
C9 C20 1.4533
C9 C21 2.3515
C10 C11 2.4429
C10 C12 1.3671
C10 C13 2.4429
C10 C14 1.4533
C10 C15 2.4429
C10 C16 2.8204
C10 C20 2.3515
C10 C21 2.3515
C11 C12 2.8204
C11 C17 2.4429
C11 C18 2.8204
C11 C19 1.4533
C11 C20 2.4429
C11 C27 2.3515
C11 C35 2.3515
C12 C13 1.4533
C12 C14 2.4429
C12 C15 2.8204
C12 C16 2.4429
C13 C14 2.8204
C13 C15 2.4429
C13 C16 1.3671
C13 C54 2.8204
C13 C55 2.4429
C14 C15 1.3671
C14 C16 2.4429
C14 C20 2.3515
C14 C21 1.4533
C14 C24 2.4429
C14 C50 2.4429
C14 C51 2.8204
C15 C16 1.4533
C15 C21 2.4429
C15 C24 2.8204
C15 C49 2.3515
C15 C50 1.4533
C15 C51 2.4429
C15 C55 2.3515
C16 C49 2.3515
C16 C50 2.3515
C16 C54 2.4429
C16 C55 1.4533
C17 C18 1.4533
C17 C19 1.3671
C17 C20 2.4429
C17 C22 2.3515
C17 C25 2.8204
C17 C26 2.4429
C17 C27 2.4429
C17 C28 1.4533
C17 C29 2.3515
C18 C19 2.4429
C18 C20 1.3671
C18 C21 2.4429
C18 C22 1.4533
C18 C23 2.4429
C18 C24 2.8204
C18 C28 2.3515
C18 C29 2.3515
C19 C20 2.8204
C19 C25 2.4429
C19 C26 2.8204
C19 C27 1.4533
C19 C28 2.4429
C19 C35 2.3515
C20 C21 1.4533
C20 C22 2.4429
C20 C23 2.8204
C20 C24 2.4429
C21 C22 2.8204
C21 C23 2.4429
C21 C24 1.3671
C21 C50 2.8204
C21 C51 2.4429
C22 C23 1.3671
C22 C24 2.4429
C22 C28 2.3515
C22 C29 1.4533
C22 C32 2.4429
C22 C46 2.4429
C22 C47 2.8204
C23 C24 1.4533
C23 C29 2.4429
C23 C32 2.8204
C23 C45 2.3515
C23 C46 1.4533
C23 C47 2.4429
C23 C51 2.3515
C24 C45 2.3515
C24 C46 2.3515
C24 C50 2.4429
C24 C51 1.4533
C25 C26 1.4533
C25 C27 1.3671
C25 C28 2.4429
C25 C30 2.3515
C25 C33 2.8204
C25 C34 2.4429
C25 C35 2.4429
C25 C36 1.4533
C25 C37 2.3515
C26 C27 2.4429
C26 C28 1.3671
C26 C29 2.4429
C26 C30 1.4533
C26 C31 2.4429
C26 C32 2.8204
C26 C36 2.3515
C26 C37 2.3515
C27 C28 2.8204
C27 C33 2.4429
C27 C34 2.8204
C27 C35 1.4533
C27 C36 2.4429
C28 C29 1.4533
C28 C30 2.4429
C28 C31 2.8204
C28 C32 2.4429
C29 C30 2.8204
C29 C31 2.4429
C29 C32 1.3671
C29 C46 2.8204
C29 C47 2.4429
C30 C31 1.3671
C30 C32 2.4429
C30 C36 2.3515
C30 C37 1.4533
C30 C40 2.4429
C30 C42 2.4429
C30 C43 2.8204
C31 C32 1.4533
C31 C37 2.4429
C31 C40 2.8204
C31 C41 2.3515
C31 C42 1.4533
C31 C43 2.4429
C31 C47 2.3515
C32 C41 2.3515
C32 C42 2.3515
C32 C46 2.4429
C32 C47 1.4533
C33 C34 1.4533
C33 C35 1.3671
C33 C36 2.4429
C33 C38 2.3515
C34 C35 2.4429
C34 C36 1.3671
C34 C37 2.4429
C34 C38 1.4533
C34 C39 2.4429
C34 C40 2.8204
C35 C36 2.8204
C36 C37 1.4533
C36 C38 2.4429
C36 C39 2.8204
C36 C40 2.4429
C37 C38 2.8204
C37 C39 2.4429
C37 C40 1.3671
C37 C42 2.8204
C37 C43 2.4429
C38 C39 1.3671
C38 C40 2.4429
C38 C58 2.4429
C38 C59 2.8204
C39 C40 1.4533
C39 C43 2.3515
C39 C57 2.3515
C39 C58 1.4533
C39 C59 2.4429
C40 C42 2.4429
C40 C43 1.4533
C40 C57 2.3515
C40 C58 2.3515
C41 C42 1.4533
C41 C43 2.4429
C41 C44 1.3671
C41 C45 2.8204
C41 C46 2.4429
C41 C47 1.4533
C41 C48 2.4429
C41 C57 2.8204
C41 C60 2.4429
C42 C43 1.3671
C42 C44 2.4429
C42 C47 2.3515
C42 C57 2.4429
C42 C60 2.8204
C43 C44 2.8204
C43 C57 1.4533
C43 C58 2.3515
C43 C60 2.4429
C44 C45 2.4429
C44 C46 2.8204
C44 C47 2.4429
C44 C48 1.4533
C44 C52 2.3515
C44 C56 2.3515
C44 C57 2.4429
C44 C60 1.4533
C45 C46 1.4533
C45 C47 2.4429
C45 C48 1.3671
C45 C49 2.8204
C45 C50 2.4429
C45 C51 1.4533
C45 C52 2.4429
C46 C47 1.3671
C46 C48 2.4429
C46 C51 2.3515
C47 C48 2.8204
C48 C49 2.4429
C48 C50 2.8204
C48 C51 2.4429
C48 C52 1.4533
C48 C56 2.3515
C48 C60 2.3515
C49 C50 1.4533
C49 C51 2.4429
C49 C52 1.3671
C49 C53 2.8204
C49 C54 2.4429
C49 C55 1.4533
C49 C56 2.4429
C50 C51 1.3671
C50 C52 2.4429
C50 C55 2.3515
C51 C52 2.8204
C52 C53 2.4429
C52 C54 2.8204
C52 C55 2.4429
C52 C56 1.4533
C52 C60 2.3515
C53 C54 1.4533
C53 C55 2.4429
C53 C56 1.3671
C53 C57 2.8204
C53 C58 2.4429
C53 C59 1.4533
C53 C60 2.4429
C54 C55 1.3671
C54 C56 2.4429
C54 C59 2.3515
C55 C56 2.8204
C56 C57 2.4429
C56 C58 2.8204
C56 C59 2.4429
C56 C60 1.4533
C57 C58 1.4533
C57 C59 2.4429
C57 C60 1.3671
C58 C59 1.3671
C58 C60 2.4429
C59 C60 2.8204

Guanylthiourea [C2H6N4S, symmetry: Cs]

Guanylthiourea C₂H₆N₄S

Guanylthiourea

Symmetry: C_s
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311++g(3df,3pd)
Date: Aug 14, 2020
Contributor: Ilia A. Guzei. Inspired by Bhawna Uprety.

Electron count : 62
Estimated fragment volume, Å³ : 128

Idealized geometry with and without H atom(s)
FRAG 17
S1 16 0.177601 0.000000 -0.244390
N2 7 -0.104477 -0.000000 2.407509
N3 7 2.062856 0.000000 1.596125
N4 7 2.116335 -0.000000 3.924871
N5 7 4.106336 0.000000 2.646221
C6 6 0.697844 0.000000 1.343372
C7 6 2.744434 -0.000000 2.807205
H8 1 -1.094811 -0.000000 2.243479
H9 1 0.309767 -0.000000 3.338768
H10 1 2.597465 0.000000 0.743039
H11 1 2.739703 -0.000000 4.723104
H12 1 4.699891 -0.000000 3.453819
H13 1 4.544472 0.000000 1.743803
FEND

FRAG 17
S1 16 0.177601 0.000000 -0.244390
N2 7 -0.104477 -0.000000 2.407509
N3 7 2.062856 0.000000 1.596125
N4 7 2.116335 -0.000000 3.924871
N5 7 4.106336 0.000000 2.646221
C6 6 0.697844 0.000000 1.343372
C7 6 2.744434 -0.000000 2.807205
FEND

Optimized distances shorter than 3 Angstroms
S1 N2 2.6669
S1 N3 2.6347
S1 C6 1.6708
S1 H8 2.7944
S1 H10 2.6136
N2 N3 2.3142
N2 N4 2.6897
N2 C6 1.3327
N2 C7 2.8768
N2 H8 1.0038
N2 H9 1.0192
N3 N4 2.3294
N3 N5 2.2975
N3 C6 1.3882
N3 C7 1.3897
N3 H9 2.4719
N3 H10 1.0068
N3 H13 2.4860
N4 N5 2.3654
N4 C6 2.9455
N4 C7 1.2821
N4 H9 1.8993
N4 H11 1.0128
N4 H12 2.6261
N5 C7 1.3714
N5 H10 2.4287
N5 H11 2.4862
N5 H12 1.0023
N5 H13 1.0032
C6 C7 2.5162
C6 H8 2.0059
C6 H9 2.0328
C6 H10 1.9922
C7 H9 2.4920
C7 H10 2.0694
C7 H11 1.9159
C7 H12 2.0596
C7 H13 2.0907
H8 H9 1.7812
H9 H11 2.7966
H10 H13 2.1891
H11 H12 2.3353
H12 H13 1.7171

Heptane [C7H16, symmetry: C2v]

Heptane, C₇H₁₆

Heptane

Symmetry: C_2v
Optimization program: Gaussian(R) 03
Level of theory: b3lyp/6-31+g(d)
Date: Apr 24, 2020
Contributor: Ilia A. Guzei

Electron count : 58
Estimated fragment volume, Å³ : 178

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.000000 3.847334 -0.354389
C2 6 0.000000 2.570160 0.494471
C3 6 0.000000 1.284607 -0.344325
C4 6 0.000000 0.000000 0.495782
C5 6 0.000000 -1.284607 -0.344325
C6 6 0.000000 -2.570160 0.494471
C7 6 0.000000 -3.847334 -0.354389
H8 1 0.000000 4.746564 0.273641
H9 1 0.885452 3.892976 -1.001677
H10 1 -0.885452 3.892976 -1.001677
H11 1 -0.878932 2.570609 1.155781
H12 1 0.878932 2.570609 1.155782
H13 1 -0.879385 1.285467 -1.006696
H14 1 0.879385 1.285467 -1.006696
H15 1 -0.879431 0.000000 1.157949
H16 1 0.879431 0.000000 1.157949
H17 1 -0.879385 -1.285467 -1.006696
H18 1 0.879385 -1.285467 -1.006696
H19 1 0.878932 -2.570609 1.155781
H20 1 -0.878932 -2.570609 1.155782
H21 1 -0.885452 -3.892976 -1.001677
H22 1 0.000000 -4.746564 0.273641
H23 1 0.885452 -3.892976 -1.001677
FEND

FRAG 17
C1 6 0.000000 3.847334 -0.354389
C2 6 0.000000 2.570160 0.494471
C3 6 0.000000 1.284607 -0.344325
C4 6 0.000000 0.000000 0.495782
C5 6 0.000000 -1.284607 -0.344325
C6 6 0.000000 -2.570160 0.494471
C7 6 0.000000 -3.847334 -0.354389
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5335
C1 C3 2.5627
C1 H8 1.0968
C1 H9 1.0978
C1 H10 1.0978
C1 H11 2.1641
C1 H12 2.1641
C1 H13 2.7860
C1 H14 2.7860
C2 C3 1.5350
C2 C4 2.5702
C2 H8 2.1876
C2 H9 2.1846
C2 H10 2.1846
C2 H11 1.0999
C2 H12 1.0999
C2 H13 2.1627
C2 H14 2.1627
C2 H15 2.7963
C2 H16 2.7963
C3 C4 1.5349
C3 C5 2.5692
C3 H9 2.8319
C3 H10 2.8319
C3 H11 2.1626
C3 H12 2.1626
C3 H13 1.1009
C3 H14 1.1009
C3 H15 2.1634
C3 H16 2.1634
C3 H17 2.7959
C3 H18 2.7959
C4 C5 1.5349
C4 C6 2.5702
C4 H11 2.7957
C4 H12 2.7957
C4 H13 2.1641
C4 H14 2.1641
C4 H15 1.1008
C4 H16 1.1008
C4 H17 2.1641
C4 H18 2.1641
C4 H19 2.7957
C4 H20 2.7957
C5 C6 1.5350
C5 C7 2.5627
C5 H13 2.7959
C5 H14 2.7959
C5 H15 2.1634
C5 H16 2.1634
C5 H17 1.1009
C5 H18 1.1009
C5 H19 2.1626
C5 H20 2.1626
C5 H21 2.8319
C5 H23 2.8319
C6 C7 1.5335
C6 H15 2.7963
C6 H16 2.7963
C6 H17 2.1627
C6 H18 2.1627
C6 H19 1.0999
C6 H20 1.0999
C6 H21 2.1846
C6 H22 2.1876
C6 H23 2.1846
C7 H17 2.7860
C7 H18 2.7860
C7 H19 2.1641
C7 H20 2.1641
C7 H21 1.0978
C7 H22 1.0968
C7 H23 1.0978
H8 H9 1.7717
H8 H10 1.7717
H8 H11 2.5071
H8 H12 2.5071
H9 H10 1.7709
H9 H12 2.5305
H9 H14 2.6075
H10 H11 2.5305
H10 H13 2.6075
H11 H12 1.7579
H11 H13 2.5155
H11 H15 2.5706
H12 H14 2.5155
H12 H16 2.5706
H13 H14 1.7588
H13 H15 2.5176
H13 H17 2.5709
H14 H16 2.5176
H14 H18 2.5709
H15 H16 1.7589
H15 H17 2.5176
H15 H20 2.5706
H16 H18 2.5176
H16 H19 2.5706
H17 H18 1.7588
H17 H20 2.5155
H17 H21 2.6075
H18 H19 2.5155
H18 H23 2.6075
H19 H20 1.7579
H19 H22 2.5071
H19 H23 2.5305
H20 H21 2.5305
H20 H22 2.5071
H21 H22 1.7717
H21 H23 1.7709
H22 H23 1.7717

Hexachlorobenzene [C6Сl6, symmetry: D6h]

Hexachlorobenzene, C₆Cl₆

Hexachlorobenzene

Symmetry: D_6h
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+g(3df)
Date: March 11, 2019
Contributor: Ilia A. Guzei

Electron count : 138
Estimated fragment volume, Å³ : 168

Idealized geometry
FRAG 17
Cl1 17 0.000000 3.129591 0.000000
Cl2 17 2.710305 1.564796 0.000000
Cl3 17 2.710305 -1.564795 0.000000
Cl4 17 0.000000 -3.129591 0.000000
Cl5 17 -2.710305 -1.564796 0.000000
Cl6 17 -2.710305 1.564795 0.000000
C7   6 0.000000 1.397521 0.000000
C8   6 1.210289 0.698761 0.000000
C9   6 1.210289 -0.698761 0.000000
C10 6 0.000000 -1.397521 0.000000
C11 6 -1.210289 -0.698761 0.000000
C12 6 -1.210289 0.698761 0.000000
FEND

Optimized distances shorter than 3 Angstroms
Cl1 C7 1.7321
Cl1 C8 2.7155
Cl1 C12 2.7155
Cl2 C7 2.7155
Cl2 C8 1.7321
Cl2 C9 2.7155
Cl3 C8 2.7155
Cl3 C9 1.7321
Cl3 C10 2.7155
Cl4 C9 2.7155
Cl4 C10 1.7321
Cl4 C11 2.7155
Cl5 C10 2.7155
Cl5 C11 1.7321
Cl5 C12 2.7155
Cl6 C7 2.7155
Cl6 C11 2.7155
Cl6 C12 1.7321
C7 C8 1.3975
C7 C9 2.4206
C7 C10 2.7950
C7 C11 2.4206
C7 C12 1.3975
C8 C9 1.3975
C8 C10 2.4206
C8 C11 2.7950
C8 C12 2.4206
C9 C10 1.3975
C9 C11 2.4206
C9 C12 2.7950
C10 C11 1.3975
C10 C12 2.4206
C11 C12 1.3975

Hexafluoroantimonate [SbF6-, symmetry: Oh] or idealized octahedron

Hexafluoroantimonate, [SbF₆]^–

Symmetry: O_h
Geometry: Sb-F distance is 1.86(3) Å.
Level of theory: From averaging 7656 Sb-F distances from selected ions reported to the Cambridge Structural Database (ver.2021.2.0).
Date: March 31, 2022
Contributor: Ilia A. Guzei

Electron count : 106
Estimated fragment volume, Å³ : 98

Idealized geometry
FRAG 17
Sb1 15 0.000000 0.000000 0.000000
F2 9 0.000000 0.000000 1.83
F3 9 0.000000 1.83 0.000000
F4 9 -1.83 0.000000 0.000000
F5 9 0.000000 0.000000 -1.83
F6 9 0.000000 -1.83 0.000000
F7 9 1.83 0.000000 0.000000
FEND

Optimized distances shorter than 3 Angstroms
Sb1 F2 1.83
Sb1 F3 1.83
Sb1 F4 1.83
Sb1 F5 1.83
Sb1 F6 1.83
Sb1 F7 1.83
F2 F3 2.5876
F2 F4 2.5876
F2 F6 2.5876
F2 F7 2.5876
F3 F4 2.5876
F3 F5 2.5876
F3 F7 2.5876
F4 F5 2.5876
F4 F6 2.5876
F5 F6 2.5876
F5 F7 2.5876
F6 F7 2.5876

Alternative representation of the geometry with restraints
DFIX 21 0.005 Sb1 F2 Sb1 F3 Sb1 F4 Sb1 F5 Sb1 F6 Sb1 F7
DFIX 21.414 0.01 F2 F3 F2 F4 F2 F6 F2 F7
DFIX 21.414 0.01 F5 F3 F5 F4 F5 F6 F5 F7
DFIX 21.414 0.01 F3 F4 F4 F6 F6 F7 F7 F3
FVAR ScalingFactor 1.83

Hexafluorobenzene [C6F6, symmetry: D6h]

Hexafluorobenzene, C₆F₆
The geometry is intended to be used as a template for the -C₆F₅ rings. See the Pentafluorophenyl tab.

Symmetry: D_6h
Optimization program: Gaussian(R) 03
Level of theory: rb3lyp/6-31+g(d)
Date: Apr 27, 2020
Contributor: Ilia A. Guzei

Electron count : 90
Estimated fragment volume, Å³ : 168

Idealized geometry
FRAG 17
F1 9 0.000000 0.000000 0.000000
F2 9 0.000000 0.000000 2.732342
F3 9 2.366278 0.000000 4.098513
F4 9 4.732555 0.000000 2.732342
F5 9 4.732555 0.000000 0.000000
F6 9 2.366278 0.000000 -1.366171
C7 6 1.158857 0.000000 0.669067
C8 6 1.158857 0.000000 2.063276
C9 6 2.366278 0.000000 2.760380
C10 6 3.573698 0.000000 2.063276
C11 6 3.573698 0.000000 0.669067
C12 6 2.366278 0.000000 -0.028038
FEND

Optimized distances shorter than 3 Angstroms
F1 F2 2.7323
F1 F6 2.7323
F1 C7 1.3381
F1 C8 2.3664
F1 C12 2.3664
F2 F3 2.7323
F2 C7 2.3664
F2 C8 1.3381
F2 C9 2.3664
F3 F4 2.7323
F3 C8 2.3664
F3 C9 1.3381
F3 C10 2.3664
F4 F5 2.7323
F4 C9 2.3664
F4 C10 1.3381
F4 C11 2.3664
F5 F6 2.7323
F5 C10 2.3664
F5 C11 1.3381
F5 C12 2.3664
F6 C7 2.3664
F6 C11 2.3664
F6 C12 1.3381
C7 C8 1.3942
C7 C9 2.4148
C7 C10 2.7884
C7 C11 2.4148
C7 C12 1.3942
C8 C9 1.3942
C8 C10 2.4148
C8 C11 2.7884
C8 C12 2.4148
C9 C10 1.3942
C9 C11 2.4148
C9 C12 2.7884
C10 C11 1.3942
C10 C12 2.4148
C11 C12 1.3942

Hexafluorophosphate [PF6-, symmetry: Oh] or idealized octahedron

Hexafluorophosphate, [PF₆]^–

Hexafluorophosphate

Symmetry: O_h
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(3df)
Date: March 17, 2016
Contributor: Ilia A. Guzei

Electron count : 70
Estimated fragment volume, Å³ : 98

Idealized geometry
FRAG 17
P1 15 0.000000 0.000000 0.000000
F2 9 0.000000 0.000000 1.627306
F3 9 0.000000 1.627306 0.000000
F4 9 -1.627306 0.000000 0.000000
F5 9 0.000000 0.000000 -1.627306
F6 9 0.000000 -1.627306 0.000000
F7 9 1.627306 0.000000 0.000000
FEND

Optimized distances shorter than 3 Angstroms
P1 F2 1.6273
P1 F3 1.6273
P1 F4 1.6273
P1 F5 1.6273
P1 F6 1.6273
P1 F7 1.6273
F2 F3 2.3014
F2 F4 2.3014
F2 F6 2.3014
F2 F7 2.3014
F3 F4 2.3014
F3 F5 2.3014
F3 F7 2.3014
F4 F5 2.3014
F4 F6 2.3014
F5 F6 2.3014
F5 F7 2.3014
F6 F7 2.3014

Alternative representation of the geometry with restraints
DFIX 21 0.005 P1 F2 P1 F3 P1 F4 P1 F5 P1 F6 P1 F7
DFIX 21.414 0.01 F2 F3 F2 F4 F2 F6 F2 F7
DFIX 21.414 0.01 F5 F3 F5 F4 F5 F6 F5 F7
DFIX 21.414 0.01 F3 F4 F4 F6 F6 F7 F7 F3
FVAR ScalingFactor 1.627

Hexamethylbenzene [C12H18, symmetry: C6h]

Hexamethylbenzene, C₁₂H₁₈

Symmetry: C_6h
Optimization program: Gaussian(R) 03
Level of theory: b3lyp/6-31g(d,p)
Date: Oct 28, 2015
Contributor: Ilia A. Guzei

Electron count : 90
Estimated fragment volume, Å³ : 258

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -1.346739 0.415391 0.000000
C2 6 -1.033109 -0.958615 0.000000
C3 6 0.313630 -1.374006 0.000000
C4 6 1.346739 -0.415391 0.000000
C5 6 1.033109 0.958615 0.000000
C6 6 -0.313630 1.374006 0.000000
C7 6 -2.795945 0.869138 0.000000
C8 6 -2.150668 -1.986791 0.000000
C9 6 0.645277 -2.855928 0.000000
C10 6 2.795945 -0.869138 0.000000
C11 6 2.150668 1.986791 0.000000
C12 6 -0.645277 2.855928 0.000000
H13 1 -3.029624 1.478995 -0.880473
H14 1 -3.492061 0.032083 0.000000
H15 1 -3.029624 1.478995 0.880473
H16 1 -1.773815 -3.008172 0.000000
H17 1 -2.795660 -1.884234 0.880473
H18 1 -2.795660 -1.884234 -0.880473
H19 1 1.718246 -3.040255 0.000000
H20 1 0.233965 -3.363229 0.880473
H21 1 0.233965 -3.363229 -0.880473
H22 1 3.029624 -1.478995 0.880473
H23 1 3.029624 -1.478995 -0.880473
H24 1 3.492061 -0.032083 0.000000
H25 1 2.795660 1.884234 -0.880473
H26 1 1.773815 3.008172 0.000000
H27 1 2.795660 1.884234 0.880473
H28 1 -0.233965 3.363229 0.880473
H29 1 -0.233965 3.363229 -0.880473
H30 1 -1.718246 3.040255 0.000000
FEND

FRAG 17
C1 6 -1.346739 0.415391 0.000000
C2 6 -1.033109 -0.958615 0.000000
C3 6 0.313630 -1.374006 0.000000
C4 6 1.346739 -0.415391 0.000000
C5 6 1.033109 0.958615 0.000000
C6 6 -0.313630 1.374006 0.000000
C7 6 -2.795945 0.869138 0.000000
C8 6 -2.150668 -1.986791 0.000000
C9 6 0.645277 -2.855928 0.000000
C10 6 2.795945 -0.869138 0.000000
C11 6 2.150668 1.986791 0.000000
C12 6 -0.645277 2.855928 0.000000
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.4093
C1 C3 2.4411
C1 C4 2.8187
C1 C5 2.4411
C1 C6 1.4093
C1 C7 1.5186
C1 C8 2.5331
C1 C12 2.5393
C1 H13 2.1768
C1 H14 2.1793
C1 H15 2.1768
C1 H17 2.8571
C1 H18 2.8571
C1 H30 2.6510
C2 C3 1.4093
C2 C4 2.4411
C2 C5 2.8187
C2 C6 2.4411
C2 C7 2.5393
C2 C8 1.5186
C2 C9 2.5331
C2 H14 2.6510
C2 H16 2.1793
C2 H17 2.1768
C2 H18 2.1768
C2 H20 2.8571
C2 H21 2.8571
C3 C4 1.4093
C3 C5 2.4411
C3 C6 2.8187
C3 C8 2.5393
C3 C9 1.5186
C3 C10 2.5331
C3 H16 2.6510
C3 H19 2.1793
C3 H20 2.1768
C3 H21 2.1768
C3 H22 2.8571
C3 H23 2.8571
C4 C5 1.4093
C4 C6 2.4411
C4 C9 2.5393
C4 C10 1.5186
C4 C11 2.5331
C4 H19 2.6510
C4 H22 2.1768
C4 H23 2.1768
C4 H24 2.1793
C4 H25 2.8571
C4 H27 2.8571
C5 C6 1.4093
C5 C10 2.5393
C5 C11 1.5186
C5 C12 2.5331
C5 H24 2.6510
C5 H25 2.1768
C5 H26 2.1793
C5 H27 2.1768
C5 H28 2.8571
C5 H29 2.8571
C6 C7 2.5331
C6 C11 2.5393
C6 C12 1.5186
C6 H13 2.8571
C6 H15 2.8571
C6 H26 2.6510
C6 H28 2.1768
C6 H29 2.1768
C6 H30 2.1793
C7 C8 2.9279
C7 C12 2.9279
C7 H13 1.0963
C7 H14 1.0887
C7 H15 1.0963
C7 H17 2.8907
C7 H18 2.8907
C7 H30 2.4239
C8 C9 2.9279
C8 H14 2.4239
C8 H16 1.0887
C8 H17 1.0963
C8 H18 1.0963
C8 H20 2.8907
C8 H21 2.8907
C9 C10 2.9279
C9 H16 2.4239
C9 H19 1.0887
C9 H20 1.0963
C9 H21 1.0963
C9 H22 2.8907
C9 H23 2.8907
C10 C11 2.9279
C10 H19 2.4239
C10 H22 1.0963
C10 H23 1.0963
C10 H24 1.0887
C10 H25 2.8907
C10 H27 2.8907
C11 C12 2.9279
C11 H24 2.4239
C11 H25 1.0963
C11 H26 1.0887
C11 H27 1.0963
C11 H28 2.8907
C11 H29 2.8907
C12 H13 2.8907
C12 H15 2.8907
C12 H26 2.4239
C12 H28 1.0963
C12 H29 1.0963
C12 H30 1.0887
H13 H14 1.7557
H13 H15 1.7609
H13 H30 2.2209
H14 H15 1.7557
H14 H17 2.2209
H14 H18 2.2209
H15 H30 2.2209
H16 H17 1.7557
H16 H18 1.7557
H16 H20 2.2209
H16 H21 2.2209
H17 H18 1.7609
H19 H20 1.7557
H19 H21 1.7557
H19 H22 2.2209
H19 H23 2.2209
H20 H21 1.7609
H22 H23 1.7609
H22 H24 1.7557
H23 H24 1.7557
H24 H25 2.2209
H24 H27 2.2209
H25 H26 1.7557
H25 H27 1.7609
H26 H27 1.7557
H26 H28 2.2209
H26 H29 2.2209
H28 H29 1.7609
H28 H30 1.7557
H29 H30 1.7557

Hexane [C6H14, symmetry: C2h]

Hexane, C₆H₁₄

Hexane

Symmetry: C_2h
Optimization program: Gaussian03
Level of theory: pbepbe/6-311++G(3df,3pd)
Date: October 4, 2008
Contributor: Ilia A. Guzei

Electron count : 50
Estimated fragment volume, Å³ : 154

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.037939 0.000000 -0.047467
C2 6 0.001746 0.000000 1.485583
C3 6 1.426614 0.000000 2.056281
C4 6 1.477238 0.000000 3.590386
C5 6 2.902105 0.000000 4.161084
C6 6 2.941791 0.000000 5.694134
H7 1 0.465403 -0.885556 -0.457075
H8 1 -1.068930 0.000000 -0.422357
H9 1 0.465403 0.885556 -0.457075
H10 1 -0.540153 -0.878899 1.864934
H11 1 -0.540153 0.878899 1.864934
H12 1 1.968500 -0.879406 1.675024
H13 1 1.968500 0.879406 1.675024
H14 1 0.935352 -0.879406 3.971643
H15 1 0.935352 0.879406 3.971643
H16 1 3.444005 -0.878899 3.781732
H17 1 3.444005 0.878899 3.781732
H18 1 2.438448 -0.885556 6.103741
H19 1 2.438448 0.885556 6.103741
H20 1 3.972782 0.000000 6.069023
FEND

FRAG 17
C1 6 -0.037939 0.000000 -0.047467
C2 6 0.001746 0.000000 1.485583
C3 6 1.426614 0.000000 2.056281
C4 6 1.477238 0.000000 3.590386
C5 6 2.902105 0.000000 4.161084
C6 6 2.941791 0.000000 5.694134
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5336
C1 C3 2.5633
C1 H7 1.0979
C1 H8 1.0970
C1 H9 1.0979
C1 H10 2.1638
C1 H11 2.1638
C1 H12 2.7868
C1 H13 2.7868
C2 C3 1.5349
C2 C4 2.5705
C2 H7 2.1847
C2 H8 2.1878
C2 H9 2.1847
C2 H10 1.1000
C2 H11 1.1000
C2 H12 2.1627
C2 H13 2.1627
C2 H14 2.7974
C2 H15 2.7974
C3 C4 1.5349
C3 C5 2.5705
C3 H7 2.8329
C3 H9 2.8329
C3 H10 2.1627
C3 H11 2.1627
C3 H12 1.1011
C3 H13 1.1011
C3 H14 2.1641
C3 H15 2.1641
C3 H16 2.7963
C3 H17 2.7963
C4 C5 1.5349
C4 C6 2.5633
C4 H10 2.7963
C4 H11 2.7963
C4 H12 2.1641
C4 H13 2.1641
C4 H14 1.1011
C4 H15 1.1011
C4 H16 2.1627
C4 H17 2.1627
C4 H18 2.8329
C4 H19 2.8329
C5 C6 1.5336
C5 H12 2.7974
C5 H13 2.7974
C5 H14 2.1627
C5 H15 2.1627
C5 H16 1.1000
C5 H17 1.1000
C5 H18 2.1847
C5 H19 2.1847
C5 H20 2.1878
C6 H14 2.7868
C6 H15 2.7868
C6 H16 2.1638
C6 H17 2.1638
C6 H18 1.0979
C6 H19 1.0979
C6 H20 1.0970
H7 H8 1.7719
H7 H9 1.7711
H7 H10 2.5304
H7 H12 2.6087
H8 H9 1.7719
H8 H10 2.5067
H8 H11 2.5067
H9 H11 2.5304
H9 H13 2.6087
H10 H11 1.7578
H10 H12 2.5158
H10 H14 2.5720
H11 H13 2.5158
H11 H15 2.5720
H12 H13 1.7588
H12 H14 2.5183
H12 H16 2.5720
H13 H15 2.5183
H13 H17 2.5720
H14 H15 1.7588
H14 H16 2.5158
H14 H18 2.6087
H15 H17 2.5158
H15 H19 2.6087
H16 H17 1.7578
H16 H18 2.5304
H16 H20 2.5067
H17 H19 2.5304
H17 H20 2.5067
H18 H19 1.7711
H18 H20 1.7719
H19 H20 1.7719

8-Hydroxyquinoline [C9H7NO, symmetry: Cs]

8-hydroxyquinoline, C₉H₇NO

8-Hydroxyquinoline

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: August 30, 2013
Contributor: Ilia A. Guzei

Electron count : 76
Estimated fragment volume, Å³ : 189

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.000075 0.000256 0.000050
C2 6 0.000001 -0.000754 1.417717
C3 6 1.204557 -0.000379 2.087889
C4 6 2.419660 0.000941 1.353904
C5 6 3.713528 0.001459 1.939405
C6 6 4.829893 0.002651 1.126134
C7 6 4.723100 0.003447 -0.285659
C8 6 3.476413 0.002931 -0.879936
C9 6 2.298604 0.001787 -0.068677
N10 7 1.104914 0.001477 -0.723275
O11 8 3.338595 0.003601 -2.227084
H12 1 -0.940809 -0.000158 -0.547511
H13 1 -0.943695 -0.001702 1.955482
H14 1 1.237464 -0.001055 3.175312
H15 1 3.811581 0.000846 3.021934
H16 1 5.820781 0.002898 1.572908
H17 1 5.610949 0.004387 -0.910556
H18 1 2.373704 0.002876 -2.402520
FEND

FRAG 17
C1 6 0.000075 0.000256 0.000050
C2 6 0.000001 -0.000754 1.417717
C3 6 1.204557 -0.000379 2.087889
C4 6 2.419660 0.000941 1.353904
C5 6 3.713528 0.001459 1.939405
C6 6 4.829893 0.002651 1.126134
C7 6 4.723100 0.003447 -0.285659
C8 6 3.476413 0.002931 -0.879936
C9 6 2.298604 0.001787 -0.068677
N10 7 1.104914 0.001477 -0.723275
O11 8 3.338595 0.003601 -2.227084
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.4177
C1 C3 2.4104
C1 C4 2.7726
C1 C9 2.2996
C1 N10 1.3206
C1 H12 1.0886
C1 H13 2.1713
C2 C3 1.3784
C2 C4 2.4205
C2 C9 2.7373
C2 N10 2.4093
C2 H12 2.1788
C2 H13 1.0862
C2 H14 2.1495
C3 C4 1.4196
C3 C5 2.5134
C3 C9 2.4182
C3 N10 2.8129
C3 H13 2.1523
C3 H14 1.0879
C3 H15 2.7693
C4 C5 1.4202
C4 C6 2.4210
C4 C7 2.8274
C4 C8 2.4712
C4 C9 1.4277
C4 N10 2.4583
C4 H14 2.1714
C4 H15 2.1725
C5 C6 1.3812
C5 C7 2.4434
C5 C8 2.8293
C5 C9 2.4565
C5 H14 2.7674
C5 H15 1.0870
C5 H16 2.1389
C6 C7 1.4158
C6 C8 2.4200
C6 C9 2.7991
C6 H15 2.1520
C6 H16 1.0870
C6 H17 2.1813
C7 C8 1.3811
C7 C9 2.4342
C7 O11 2.3845
C7 H16 2.1585
C7 H17 1.0857
C8 C9 1.4302
C8 N10 2.3767
C8 O11 1.3542
C8 H17 2.1348
C8 H18 1.8800
C9 N10 1.3614
C9 O11 2.3959
C9 H18 2.3351
N10 O11 2.6927
N10 H12 2.0533
N10 H18 2.1047
O11 H17 2.6262
O11 H18 0.9807
H12 H13 2.5030
H13 H14 2.4991
H14 H15 2.5787
H15 H16 2.4772
H16 H17 2.4923

Hydroquinone [C6H6O2, symmetry: Ci]

Hydroquinone, C₆H₆O₂

Hydroquinone

Symmetry: C_i
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: February 6, 2020
Contributor: Ilia A. Guzei

Electron count : 58
Estimated fragment volume, Å³ : 142

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -0.167675 -0.181775 2.766107
O2 8 0.167675 0.181775 -2.766107
C3 6 -0.084929 -0.059940 1.396980
C4 6 -0.054559 1.176701 0.743837
C5 6 0.030134 1.237428 -0.648374
C6 6 0.084929 0.059940 -1.396980
C7 6 0.054559 -1.176701 -0.743837
C8 6 -0.030134 -1.237428 0.648374
H9 1 -0.096868 2.100201 1.318967
H10 1 0.054257 2.193940 -1.161666
H11 1 0.096868 -2.100201 -1.318967
H12 1 -0.054257 -2.193940 1.161666
H13 1 -0.200283 0.697641 3.172797
H14 1 0.200283 -0.697641 -3.172797
FEND

FRAG 17
O1 8 -0.167675 -0.181775 2.766107
O2 8 0.167675 0.181775 -2.766107
C3 6 -0.084929 -0.059940 1.396980
C4 6 -0.054559 1.176701 0.743837
C5 6 0.030134 1.237428 -0.648374
C6 6 0.084929 0.059940 -1.396980
C7 6 0.054559 -1.176701 -0.743837
C8 6 -0.030134 -1.237428 0.648374
FEND

Optimized distances shorter than 3 Angstroms
O1 C3 1.3770
O1 C4 2.4388
O1 C8 2.3703
O1 H9 2.7031
O1 H12 2.5760
O1 H13 0.9694
O2 C5 2.3703
O2 C6 1.3770
O2 C7 2.4388
O2 H10 2.5760
O2 H11 2.7031
O2 H14 0.9694
C3 C4 1.3989
C3 C5 2.4248
C3 C6 2.8017
C3 C7 2.4186
C3 C8 1.3964
C3 H9 2.1616
C3 H12 2.1472
C3 H13 1.9341
C4 C5 1.3961
C4 C6 2.4186
C4 C7 2.7863
C4 C8 2.4161
C4 H9 1.0888
C4 H10 2.1628
C4 H13 2.4800
C5 C6 1.3964
C5 C7 2.4161
C5 C8 2.7947
C5 H9 2.1520
C5 H10 1.0858
C6 C7 1.3989
C6 C8 2.4248
C6 H10 2.1472
C6 H11 2.1616
C6 H14 1.9341
C7 C8 1.3961
C7 H11 1.0888
C7 H12 2.1628
C7 H14 2.4800
C8 H11 2.1520
C8 H12 1.0858
H9 H10 2.4870
H9 H13 2.3269
H11 H12 2.4870
H11 H14 2.3269

Hydronium [H3O+, symmetry: C3v]

Hydronium, H₃O⁺

Symmetry: C_3v
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-311++g(3df,3pd)
Date: Nov 03, 2022
Contributor: Ilia A. Guzei

Idealized geometry with H atoms
FRAG 17
O1 8 0.000017 0.000013 -0.073878
H2 1 -0.452391 0.825899 0.197012
H3 1 -0.489470 -0.804569 0.196977
H4 1 0.941727 -0.021433 0.197032
FEND

Optimized distances shorter than 3 Angstroms
O1 H2 0.9799
O1 H3 0.9800
O1 H4 0.9801
H2 H3 1.6309
H2 H4 1.6314
H3 H4 1.6314

The oxygen atom is displaced from the plane of the H atoms by 0.271 Ang.

Imidazole [C3H4N2, Cs]

Imidazole, C₃H₄N₂

Symmetry: CS
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Nov 5, 2020
Contributor: Ilia A. Guzei

Electron count : 36
Estimated fragment volume, Å³ : 90

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 1.210628 -0.159187 -0.000000
C2 6 0.547934 0.978264 -0.000000
N3 7 -0.805003 0.772731 -0.000000
C4 6 -1.012421 -0.593045 -0.000000
C5 6 0.246567 -1.145072 -0.000000
H6 1 0.985493 1.967645 -0.000000
H7 1 -1.520124 1.486586 -0.000000
H8 1 -2.001708 -1.026317 -0.000000
H9 1 0.515170 -2.192627 -0.000000
FEND

FRAG 17
N1 7 1.210628 -0.159187 -0.000000
C2 6 0.547934 0.978264 -0.000000
N3 7 -0.805003 0.772731 -0.000000
C4 6 -1.012421 -0.593045 -0.000000
C5 6 0.246567 -1.145072 -0.000000
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.3164
N1 N3 2.2206
N1 C4 2.2650
N1 C5 1.3789
N1 H6 2.1387
N1 H9 2.1491
C2 N3 1.3685
C2 C4 2.2144
C2 C5 2.1446
C2 H6 1.0818
C2 H7 2.1296
N3 C4 1.3814
N3 C5 2.1872
N3 H6 2.1526
N3 H7 1.0104
N3 H8 2.1607
C4 C5 1.3747
C4 H7 2.1407
C4 H8 1.0800
C4 H9 2.2118
C5 H8 2.2514
C5 H9 1.0814
H6 H7 2.5514
H7 H8 2.5586
H8 H9 2.7740

1H-Inden-1-ide [C9H7-, C2v]

1H-Inden-1-ide C₉H₇^–

Symmetry: C_2V
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: May 25, 2023
Contributor: Ilia A. Guzei

Electron count : 62
Estimated fragment volume, Å³ : 157.4(5) at 100 K

Possible distance restraints
DFIX 1.393 0.007 C5 C6 C7 C8
DFIX 1.417 0.007 C1 C2 C2 C3 C4 C5 C8 C9 C6 C7 C1 C9 C3 C4
DFIX 1.464 0.007 C4 C9
DFIX 2.285 0.011 C2 C4 C2 C9
DFIX 2.324 0.012 C1 C3 C1 C4 C3 C9
DFIX 2.439 0.012 C4 C6 C7 C9 C5 C7 C6 C8
DFIX 2.480 0.012 C4 C8 C5 C9
DFIX 2.604 0.013 C1 C8 C3 C5
DFIX 2.832 0.014 C4 C7 C6 C9 C5 C8

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.000000 1.158936 -1.641226
C2 6 0.000000 0.000000 -2.449547
C3 6 0.000000 -1.158936 -1.641226
C4 6 0.000000 -0.731876 -0.285089
C5 6 0.000000 -1.418403 0.949979
C6 6 -0.000000 -0.710578 2.149720
C7 6 -0.000000 0.710578 2.149720
C8 6 -0.000000 1.418403 0.949979
C9 6 -0.000000 0.731876 -0.285089
H10 1 -0.000000 2.188580 -1.990493
H11 1 0.000000 0.000000 -3.539011
H12 1 0.000000 -2.188580 -1.990493
H13 1 0.000000 -2.510497 0.964834
H14 1 -0.000000 -1.247931 3.098625
H15 1 -0.000000 1.247931 3.098625
H16 1 -0.000000 2.510497 0.964834
FEND

FRAG 17
C1 6 -0.000000 1.158936 -1.641226
C2 6 0.000000 0.000000 -2.449547
C3 6 0.000000 -1.158936 -1.641226
C4 6 0.000000 -0.731876 -0.285089
C5 6 0.000000 -1.418403 0.949979
C6 6 -0.000000 -0.710578 2.149720
C7 6 -0.000000 0.710578 2.149720
C8 6 -0.000000 1.418403 0.949979
C9 6 -0.000000 0.731876 -0.285089
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.4130
C1 C3 2.3179
C1 C4 2.3269
C1 C8 2.6042
C1 C9 1.4218
C1 H10 1.0873
C1 H11 2.2237
C1 H16 2.9357
C2 C3 1.4130
C2 C4 2.2848
C2 C9 2.2848
C2 H10 2.2362
C2 H11 1.0895
C2 H12 2.2362
C3 C4 1.4218
C3 C5 2.6042
C3 C9 2.3269
C3 H11 2.2237
C3 H12 1.0873
C3 H13 2.9357
C4 C5 1.4131
C4 C6 2.4349
C4 C7 2.8300
C4 C8 2.4797
C4 C9 1.4638
C4 H12 2.2429
C4 H13 2.1739
C5 C6 1.3930
C5 C7 2.4438
C5 C8 2.8368
C5 C9 2.4797
C5 H13 1.0922
C5 H14 2.1554
C6 C7 1.4212
C6 C8 2.4438
C6 C9 2.8300
C6 H13 2.1549
C6 H14 1.0905
C6 H15 2.1763
C7 C8 1.3930
C7 C9 2.4349
C7 H14 2.1763
C7 H15 1.0905
C7 H16 2.1549
C8 C9 1.4131
C8 H15 2.1554
C8 H16 1.0922
C9 H10 2.2429
C9 H16 2.1739
H10 H11 2.6810
H10 H16 2.9728
H11 H12 2.6810
H12 H13 2.9728
H13 H14 2.4793
H14 H15 2.4959
H15 H16 2.4793

1H-indole [C8H7N]

1H-indole [C₈H₇N]

Electron count : 62
Estimated fragment volume, Å³ : 155.3(6)

Symmetry: C_S
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Dec 19, 2022
Contributor: Ilia A. Guzei

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -1.568723 -1.081405 -0.000000
C2 6 -2.392994 0.030526 -0.000000
C3 6 -1.626572 1.168551 -0.000000
C4 6 -0.249905 0.751695 -0.000000
C5 6 0.983530 1.430406 0.000000
C6 6 2.161986 0.692502 0.000000
C7 6 2.138125 -0.720048 0.000000
C8 6 0.935429 -1.420431 0.000000
C9 6 -0.248434 -0.672448 -0.000000
H10 1 -1.884745 -2.039346 -0.000000
H11 1 -3.468290 -0.086208 -0.000000
H12 1 -1.999610 2.184098 -0.000000
H13 1 1.012331 2.517469 0.000000
H14 1 3.119414 1.207049 0.000000
H15 1 3.075673 -1.269883 0.000000
H16 1 0.919298 -2.507867 0.000000
FEND

FRAG 17
N1 7 -1.568723 -1.081405 -0.000000
C2 6 -2.392994 0.030526 -0.000000
C3 6 -1.626572 1.168551 -0.000000
C4 6 -0.249905 0.751695 -0.000000
C5 6 0.983530 1.430406 0.000000
C6 6 2.161986 0.692502 0.000000
C7 6 2.138125 -0.720048 0.000000
C8 6 0.935429 -1.420431 0.000000
C9 6 -0.248434 -0.672448 -0.000000
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.3841
N1 C3 2.2507
N1 C4 2.2582
N1 C8 2.5270
N1 C9 1.3822
N1 H10 1.0087
N1 H11 2.1445
N1 H16 2.8679
C2 C3 1.3720
C2 C4 2.2612
C2 C9 2.2568
C2 H10 2.1314
C2 H11 1.0816
C2 H12 2.1892
C3 C4 1.4384
C3 C5 2.6232
C3 C9 2.2997
C3 H11 2.2285
C3 H12 1.0819
C3 H13 2.9637
C4 C5 1.4078
C4 C6 2.4126
C4 C7 2.8051
C4 C8 2.4745
C4 C9 1.4241
C4 H12 2.2612
C4 H13 2.1705
C5 C6 1.3904
C5 C7 2.4408
C5 C8 2.8512
C5 C9 2.4372
C5 H13 1.0874
C5 H14 2.1475
C6 C7 1.4128
C6 C8 2.4431
C6 C9 2.7701
C6 H13 2.1569
C6 H14 1.0869
C6 H15 2.1647
C7 C8 1.3918
C7 C9 2.3870
C7 H14 2.1626
C7 H15 1.0869
C7 H16 2.1638
C8 C9 1.4004
C8 H10 2.8873
C8 H15 2.1455
C8 H16 1.0876
C9 H10 2.1321
C9 H16 2.1754
H10 H11 2.5144
H10 H16 2.8429
H11 H12 2.7039
H13 H14 2.4813
H14 H15 2.4773
H15 H16 2.4865

Isopropanol [C3H8O]

Isopropanol [C₃H₈O]

Symmetry: C1
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g
Date: Jan 31, 2023
Contributor: Frank Hein Schaper, Université de Montréal

Electron count : 34
Estimated fragment volume, Å³ : 91.9(4)

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 0.005591 1.397671 -0.164099
C2 6 1.220022 -0.756568 -0.104856
C3 6 -0.007120 0.021646 0.375899
C4 6 -1.326397 -0.579720 -0.090894
H5 1 0.826003 1.867119 0.089006
H6 1 1.234578 -0.800725 -1.199710
H7 1 2.151063 -0.283929 0.234159
H8 1 1.206726 -1.781556 0.286000
H9 1 0.001613 0.085215 1.474916
H10 1 -2.165418 0.034450 0.249860
H11 1 -1.354845 -0.622593 -1.185372
H12 1 -1.449265 -1.594659 0.305187
FEND

FRAG 17
O1 8 0.005591 1.397671 -0.164099
C2 6 1.220022 -0.756568 -0.104856
C3 6 -0.007120 0.021646 0.375899
C4 6 -1.326397 -0.579720 -0.090894
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 2.4737
O1 C3 1.4782
O1 C4 2.3853
O1 H5 0.9785
O1 H6 2.7232
O1 H7 2.7549
O1 H9 2.0997
O1 H10 2.5967
O1 H11 2.6411
C2 C3 1.5306
C2 C4 2.5526
C2 H5 2.6602
C2 H6 1.0958
C2 H7 1.0978
C2 H8 1.0971
C2 H9 2.1654
C2 H11 2.7956
C2 H12 2.8277
C3 C4 1.5232
C3 H5 2.0450
C3 H6 2.1681
C3 H7 2.1843
C3 H8 2.1756
C3 H9 1.1009
C3 H10 2.1620
C3 H11 2.1608
C3 H12 2.1673
C4 H6 2.7994
C4 H8 2.8290
C4 H9 2.1581
C4 H10 1.0942
C4 H11 1.0957
C4 H12 1.0964
H5 H6 2.9908
H5 H7 2.5306
H5 H9 2.4032
H6 H7 1.7785
H6 H8 1.7805
H6 H11 2.5956
H7 H8 1.7713
H7 H9 2.5092
H8 H9 2.5201
H8 H12 2.6626
H9 H10 2.4899
H9 H12 2.5090
H10 H11 1.7744
H10 H12 1.7804
H11 H12 1.7820

3-iPr-1H-indole [C11H13N]

3-iPr-1H-indole [C₁₁H₁₃N]

Electron count : 86
Estimated fragment volume, Å³ : 226.1(8)

Symmetry: C_S
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Dec 19, 2022
Contributor: Ilia A. Guzei

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -1.520048 -1.083648 0.000413
C2 6 -2.334819 0.035707 0.001943
C3 6 -1.576170 1.181486 0.001315
C4 6 -0.194180 0.745200 -0.000631
C5 6 1.052439 1.403796 -0.002013
C6 6 2.223356 0.653303 -0.003730
C7 6 2.185965 -0.757918 -0.004129
C8 6 0.974329 -1.441508 -0.002820
C9 6 -0.200849 -0.680101 -0.001084
C10 6 -2.129070 2.588426 0.002378
C11 6 -1.741085 3.370654 1.274128
C12 6 -1.744388 3.371127 -1.270107
H13 1 -1.840794 -2.039808 0.000801
H14 1 -3.412020 -0.071628 0.003369
H15 1 1.106781 2.488546 -0.001746
H16 1 3.185130 1.159796 -0.004790
H17 1 3.116968 -1.318840 -0.005487
H18 1 0.942830 -2.528710 -0.003144
H19 1 -3.225126 2.493941 0.003790
H20 1 -0.656821 3.517635 1.340628
H21 1 -2.213318 4.361344 1.276712
H22 1 -2.059741 2.836946 2.176782
H23 1 -2.065391 2.837733 -2.172114
H24 1 -2.216601 4.361829 -1.271121
H25 1 -0.660291 3.518081 -1.339333
FEND

FRAG 17
N1 7 -1.520048 -1.083648 0.000413
C2 6 -2.334819 0.035707 0.001943
C3 6 -1.576170 1.181486 0.001315
C4 6 -0.194180 0.745200 -0.000631
C5 6 1.052439 1.403796 -0.002013
C6 6 2.223356 0.653303 -0.003730
C7 6 2.185965 -0.757918 -0.004129
C8 6 0.974329 -1.441508 -0.002820
C9 6 -0.200849 -0.680101 -0.001084
C10 6 -2.129070 2.588426 0.002378
C11 6 -1.741085 3.370654 1.274128
C12 6 -1.744388 3.371127 -1.270107
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.3845
N1 C3 2.2658
N1 C4 2.2589
N1 C8 2.5199
N1 C9 1.3795
N1 H13 1.0085
N1 H14 2.1456
N1 H18 2.8555
C2 C3 1.3742
C2 C4 2.2552
C2 C9 2.2508
C2 C10 2.5610
C2 H13 2.1335
C2 H14 1.0825
C2 H19 2.6145
C3 C4 1.4492
C3 C5 2.6380
C3 C9 2.3145
C3 C10 1.5117
C3 C11 2.5377
C3 C12 2.5376
C3 H14 2.2228
C3 H15 2.9844
C3 H19 2.1075
C3 H20 2.8454
C3 H22 2.7762
C3 H23 2.7760
C3 H25 2.8453
C4 C5 1.4099
C4 C6 2.4193
C4 C7 2.8150
C4 C8 2.4793
C4 C9 1.4253
C4 C10 2.6723
C4 H15 2.1753
C5 C6 1.3908
C5 C7 2.4409
C5 C8 2.8464
C5 C9 2.4317
C5 H15 1.0861
C5 H16 2.1466
C6 C7 1.4117
C6 C8 2.4389
C6 C9 2.7667
C6 H15 2.1482
C6 H16 1.0870
C6 H17 2.1652
C7 C8 1.3912
C7 C9 2.3881
C7 H16 2.1624
C7 H17 1.0869
C7 H18 2.1636
C8 C9 1.4003
C8 H13 2.8780
C8 H17 2.1461
C8 H18 1.0877
C9 H13 2.1303
C9 H18 2.1738
C10 C11 1.5426
C10 C12 1.5427
C10 H14 2.9533
C10 H19 1.1001
C10 H20 2.1959
C10 H21 2.1850
C10 H22 2.1897
C10 H23 2.1897
C10 H24 2.1850
C10 H25 2.1959
C11 C12 2.5442
C11 H19 2.1412
C11 H20 1.0962
C11 H21 1.0975
C11 H22 1.0960
C11 H24 2.7725
C11 H25 2.8320
C12 H19 2.1412
C12 H20 2.8320
C12 H21 2.7725
C12 H23 1.0960
C12 H24 1.0975
C12 H25 1.0962
H13 H14 2.5184
H13 H18 2.8262
H14 H19 2.5724
H15 H16 2.4668
H15 H20 2.4436
H15 H25 2.4437
H16 H17 2.4796
H17 H18 2.4881
H19 H21 2.4761
H19 H22 2.4895
H19 H23 2.4895
H19 H24 2.4762
H20 H21 1.7716
H20 H22 1.7694
H20 H25 2.6800
H21 H22 1.7769
H21 H24 2.5478
H23 H24 1.7769
H23 H25 1.7694
H24 H25 1.7716

3-Me-1H-indole [C9H9N]

3-Me-1H-indole [C₁₁H₁₃N]

Electron count : 70
Estimated fragment volume, Å³ : 178.9(7)

Symmetry: C_S
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Dec 19, 2022
Contributor: Ilia A. Guzei

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -1.568144 -1.090293 -0.000000
C2 6 -2.391806 0.025489 -0.000000
C3 6 -1.635794 1.172147 -0.000000
C4 6 -0.257048 0.744656 0.000000
C5 6 0.973121 1.428428 0.000000
C6 6 2.155752 0.695627 0.000000
C7 6 2.136848 -0.716468 0.000000
C8 6 0.936279 -1.421568 0.000000
C9 6 -0.250673 -0.679021 -0.000000
C10 6 -2.137219 2.586087 -0.000000
H11 1 -1.884231 -2.047920 -0.000000
H12 1 -3.468027 -0.089561 -0.000000
H13 1 0.999894 2.515639 0.000000
H14 1 3.111027 1.214251 0.000000
H15 1 3.076249 -1.263291 0.000000
H16 1 0.924651 -2.509128 -0.000000
H17 1 -1.790612 3.139831 0.883241
H18 1 -1.790611 3.139831 -0.883241
H19 1 -3.232736 2.616656 -0.000000
FEND

FRAG 17
N1 7 -1.568144 -1.090293 -0.000000
C2 6 -2.391806 0.025489 -0.000000
C3 6 -1.635794 1.172147 -0.000000
C4 6 -0.257048 0.744656 0.000000
C5 6 0.973121 1.428428 0.000000
C6 6 2.155752 0.695627 0.000000
C7 6 2.136848 -0.716468 0.000000
C8 6 0.936279 -1.421568 0.000000
C9 6 -0.250673 -0.679021 -0.000000
C10 6 -2.137219 2.586087 -0.000000
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.3869
N1 C3 2.2635
N1 C4 2.2552
N1 C8 2.5262
N1 C9 1.3802
N1 H11 1.0084
N1 H12 2.1473
N1 H16 2.8683
C2 C3 1.3735
C2 C4 2.2526
C2 C9 2.2541
C2 C10 2.5732
C2 H11 2.1346
C2 H12 1.0824
C2 H19 2.7242
C3 C4 1.4435
C3 C5 2.6215
C3 C9 2.3120
C3 C10 1.5002
C3 H12 2.2246
C3 H13 2.9583
C3 H17 2.1624
C3 H18 2.1624
C3 H19 2.1533
C4 C5 1.4074
C4 C6 2.4133
C4 C7 2.8046
C4 C8 2.4732
C4 C9 1.4237
C4 C10 2.6317
C4 H13 2.1717
C4 H17 2.9781
C4 H18 2.9781
C5 C6 1.3913
C5 C7 2.4403
C5 C8 2.8502
C5 C9 2.4370
C5 H13 1.0875
C5 H14 2.1486
C6 C7 1.4122
C6 C8 2.4433
C6 C9 2.7714
C6 H13 2.1560
C6 H14 1.0870
C6 H15 2.1644
C7 C8 1.3923
C7 C9 2.3878
C7 H14 2.1626
C7 H15 1.0870
C7 H16 2.1640
C8 C9 1.4001
C8 H11 2.8892
C8 H15 2.1458
C8 H16 1.0876
C9 H11 2.1313
C9 H16 2.1750
C10 H12 2.9883
C10 H17 1.0986
C10 H18 1.0986
C10 H19 1.0959
H11 H12 2.5186
H11 H16 2.8465
H12 H19 2.7164
H13 H14 2.4800
H13 H17 2.9928
H13 H18 2.9928
H14 H15 2.4778
H15 H16 2.4863
H17 H18 1.7665
H17 H19 1.7702
H18 H19 1.7702

Isobutanol [C4H10O, symmetry: Cs]

Isobutanol, C₄H₁₀O

Isobutanol

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: December 26, 2019
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 120

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -3.768072 0.026726 1.163314
C2 6 -3.252404 0.694835 0.005842
C3 6 -1.722346 0.669291 0.049939
C4 6 -1.176932 1.435285 1.265767
C5 6 -1.177050 -0.766688 -0.005445
H6 1 -4.735985 0.044047 1.133424
H7 1 -3.604480 1.738475 -0.018241
H8 1 -3.604574 0.193757 -0.909919
H9 1 -1.394872 1.195172 -0.861026
H10 1 -0.080558 1.462712 1.247442
H11 1 -1.538313 2.471757 1.279326
H12 1 -1.490950 0.957684 2.200143
H13 1 -1.491018 -1.336984 0.875438
H14 1 -1.538567 -1.296725 -0.896187
H15 1 -0.080680 -0.764611 -0.038477
FEND

FRAG 17
O1 8 -3.768072 0.026726 1.163314
C2 6 -3.252404 0.694835 0.005842
C3 6 -1.722346 0.669291 0.049939
C4 6 -1.176932 1.435285 1.265767
C5 6 -1.177050 -0.766688 -0.005445
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 1.4325
O1 C3 2.4161
O1 C4 2.9510
O1 C5 2.9511
O1 H6 0.9685
O1 H7 2.0864
O1 H8 2.0864
O1 H12 2.6696
O1 H13 2.6697
C2 C3 1.5309
C2 C4 2.5384
C2 C5 2.5384
C2 H6 1.9738
C2 H7 1.1017
C2 H8 1.1017
C2 H9 2.1100
C2 H11 2.7780
C2 H12 2.8261
C2 H13 2.8261
C2 H14 2.7780
C3 C4 1.5370
C3 C5 1.5370
C3 H7 2.1657
C3 H8 2.1657
C3 H9 1.1017
C3 H10 2.1815
C3 H11 2.1896
C3 H12 2.1818
C3 H13 2.1818
C3 H14 2.1896
C3 H15 2.1815
C4 C5 2.5426
C4 H7 2.7629
C4 H9 2.1514
C4 H10 1.0969
C4 H11 1.0977
C4 H12 1.0953
C4 H13 2.8172
C4 H15 2.7825
C5 H8 2.7629
C5 H9 2.1514
C5 H10 2.7825
C5 H12 2.8172
C5 H13 1.0953
C5 H14 1.0978
C5 H15 1.0969
H6 H7 2.3405
H6 H8 2.3405
H7 H8 1.7836
H7 H9 2.4265
H7 H11 2.5476
H8 H9 2.4265
H8 H14 2.5476
H9 H10 2.4989
H9 H11 2.4963
H9 H14 2.4963
H9 H15 2.4989
H10 H11 1.7732
H10 H12 1.7754
H10 H15 2.5719
H11 H12 1.7727
H12 H13 2.6496
H13 H14 1.7727
H13 H15 1.7754
H14 H15 1.7732

Methanol [CH4O, symmetry Cs]

Methanol, CH₄O

Electron count : 18
Estimated fragment volume, Å³ : 44.7(2)

Symmetry: C_S
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Mar 21, 2024
Contributor: Ilia A. Guzei

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 0.750386 -0.143981 0.000000
C2 6 -0.664141 0.036210 0.000000
H3 1 1.178677 0.725152 0.000000
H4 1 -1.101993 -0.964904 0.000000
H5 1 -1.010423 0.571167 0.896089
H6 1 -1.010423 0.571167 -0.896089
FEND

FRAG 17
O1 8 0.750386 -0.143981 0.000000
C2 6 -0.664141 0.036210 0.000000
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 1.4260
O1 H3 0.9689
O1 H4 2.0261
O1 H5 2.1012
O1 H6 2.1012
C2 H3 1.9674
C2 H4 1.0927
C2 H5 1.0996
C2 H6 1.0996
H3 H4 2.8386
H3 H5 2.3704
H3 H6 2.3704
H4 H5 1.7807
H4 H6 1.7807
H5 H6 1.7922

1-Methyladamantane [C11H18, symmetry: C3v]

1-Methyladamantane, C₁₁H₁₈

Symmetry: C_3v
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Apr 27, 2020
Contributor: Ilia A. Guzei

Electron count : 84
Estimated fragment volume, Å³ : 244

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.024285 -0.000000 -0.008539
C2 6 0.006371 0.000000 1.540065
C3 6 1.459589 0.000000 2.060278
C4 6 2.187502 1.259577 1.544692
C5 6 2.187626 1.260771 0.001291
C6 6 2.914980 -0.000000 -0.512060
C7 6 2.187626 -1.260771 0.001291
C8 6 0.731385 -1.255469 -0.510414
C9 6 0.731385 1.255469 -0.510414
C10 6 2.187502 -1.259577 1.544692
C11 6 -1.470308 -0.000000 -0.519610
H12 1 -0.529756 0.882833 1.919735
H13 1 -0.529756 -0.882833 1.919735
H14 1 1.454549 0.000000 3.159327
H15 1 1.690480 2.164736 1.923193
H16 1 3.219958 1.281065 1.922850
H17 1 2.701403 2.159662 -0.367457
H18 1 2.940773 -0.000000 -1.611583
H19 1 3.959713 -0.000000 -0.168621
H20 1 2.701403 -2.159662 -0.367457
H21 1 0.718507 -1.278659 -1.610540
H22 1 0.208818 -2.161786 -0.169065
H23 1 0.208818 2.161785 -0.169065
H24 1 0.718507 1.278659 -1.610540
H25 1 3.219958 -1.281065 1.922850
H26 1 1.690480 -2.164736 1.923193
H27 1 -1.502357 0.000000 -1.617360
H28 1 -2.014249 -0.887129 -0.168567
H29 1 -2.014249 0.887129 -0.168566
FEND

FRAG 17
C1 6 -0.024285 -0.000000 -0.008539
C2 6 0.006371 0.000000 1.540065
C3 6 1.459589 0.000000 2.060278
C4 6 2.187502 1.259577 1.544692
C5 6 2.187626 1.260771 0.001291
C6 6 2.914980 -0.000000 -0.512060
C7 6 2.187626 -1.260771 0.001291
C8 6 0.731385 -1.255469 -0.510414
C9 6 0.731385 1.255469 -0.510414
C10 6 2.187502 -1.259577 1.544692
C11 6 -1.470308 -0.000000 -0.519610
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5489
C1 C3 2.5460
C1 C4 2.9818
C1 C5 2.5460
C1 C6 2.9821
C1 C7 2.5460
C1 C8 1.5489
C1 C9 1.5489
C1 C10 2.9818
C1 C11 1.5337
C1 H12 2.1802
C1 H13 2.1802
C1 H21 2.1802
C1 H22 2.1802
C1 H23 2.1802
C1 H24 2.1802
C1 H27 2.1847
C1 H28 2.1846
C1 H29 2.1846
C2 C3 1.5435
C2 C4 2.5187
C2 C5 2.9522
C2 C7 2.9522
C2 C8 2.5112
C2 C9 2.5112
C2 C10 2.5187
C2 C11 2.5343
C2 H12 1.1004
C2 H13 1.1004
C2 H14 2.1724
C2 H15 2.7693
C2 H22 2.7632
C2 H23 2.7632
C2 H26 2.7693
C2 H28 2.7909
C2 H29 2.7909
C3 C4 1.5434
C3 C5 2.5217
C3 C6 2.9555
C3 C7 2.5217
C3 C8 2.9521
C3 C9 2.9521
C3 C10 1.5434
C3 H12 2.1810
C3 H13 2.1810
C3 H14 1.0991
C3 H15 2.1813
C3 H16 2.1815
C3 H25 2.1815
C3 H26 2.1813
C4 C5 1.5434
C4 C6 2.5191
C4 C7 2.9554
C4 C9 2.5187
C4 C10 2.5192
C4 H12 2.7688
C4 H14 2.1750
C4 H15 1.0998
C4 H16 1.0997
C4 H17 2.1750
C4 H19 2.7682
C4 H23 2.7688
C4 H25 2.7684
C5 C6 1.5434
C5 C7 2.5215
C5 C8 2.9519
C5 C9 1.5435
C5 C10 2.9554
C5 H15 2.1813
C5 H16 2.1814
C5 H17 1.0991
C5 H18 2.1813
C5 H19 2.1814
C5 H23 2.1809
C5 H24 2.1810
C6 C7 1.5434
C6 C8 2.5188
C6 C9 2.5188
C6 C10 2.5191
C6 H16 2.7682
C6 H17 2.1750
C6 H18 1.0998
C6 H19 1.0997
C6 H20 2.1750
C6 H21 2.7688
C6 H24 2.7688
C6 H25 2.7682
C7 C8 1.5435
C7 C9 2.9519
C7 C10 1.5434
C7 H18 2.1813
C7 H19 2.1814
C7 H20 1.0991
C7 H21 2.1810
C7 H22 2.1809
C7 H25 2.1814
C7 H26 2.1813
C8 C9 2.5109
C8 C10 2.5187
C8 C11 2.5345
C8 H13 2.7631
C8 H18 2.7695
C8 H20 2.1723
C8 H21 1.1004
C8 H22 1.1005
C8 H24 2.7627
C8 H26 2.7693
C8 H27 2.7913
C8 H28 2.7912
C9 C11 2.5345
C9 H12 2.7631
C9 H15 2.7693
C9 H17 2.1723
C9 H18 2.7695
C9 H21 2.7627
C9 H23 1.1005
C9 H24 1.1004
C9 H27 2.7913
C9 H29 2.7912
C10 H13 2.7688
C10 H14 2.1750
C10 H16 2.7684
C10 H19 2.7682
C10 H20 2.1750
C10 H22 2.7688
C10 H25 1.0997
C10 H26 1.0998
C11 H12 2.7594
C11 H13 2.7594
C11 H21 2.7597
C11 H22 2.7596
C11 H23 2.7596
C11 H24 2.7597
C11 H27 1.0982
C11 H28 1.0982
C11 H29 1.0982
H12 H13 1.7657
H12 H14 2.5007
H12 H15 2.5637
H12 H23 2.5582
H12 H29 2.5622
H13 H14 2.5007
H13 H22 2.5582
H13 H26 2.5637
H13 H28 2.5622
H14 H15 2.5040
H14 H16 2.5073
H14 H25 2.5073
H14 H26 2.5040
H15 H16 1.7664
H15 H17 2.5038
H15 H23 2.5638
H16 H17 2.5073
H16 H19 2.5618
H16 H25 2.5621
H17 H18 2.5039
H17 H19 2.5074
H17 H23 2.5005
H17 H24 2.5007
H18 H19 1.7665
H18 H20 2.5039
H18 H21 2.5639
H18 H24 2.5639
H19 H20 2.5074
H19 H25 2.5618
H20 H21 2.5007
H20 H22 2.5005
H20 H25 2.5073
H20 H26 2.5038
H21 H22 1.7657
H21 H24 2.5573
H21 H27 2.5627
H22 H26 2.5638
H22 H28 2.5626
H23 H24 1.7657
H23 H29 2.5626
H24 H27 2.5627
H25 H26 1.7664
H27 H28 1.7743
H27 H29 1.7743
H28 H29 1.7743

Methylammonium [CNH6, symmetry: C3v]

Methylammonium, CNH₆

Methylammonium

Symmetry: C_3v
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311++g(d,p)
Date: Apr 28, 2020
Contributor: Ilia A. Guzei

Electron count : 19
Estimated fragment volume, Å³ : 58

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -0.000000 -0.000001 0.700687
C2 6 -0.000000 -0.000001 -0.814951
H3 1 -0.825781 0.476765 1.076800
H4 1 0.000000 -0.953530 1.076804
H5 1 0.825781 0.476765 1.076800
H6 1 0.000000 1.033000 -1.155378
H7 1 -0.894604 -0.516499 -1.155381
H8 1 0.894604 -0.516499 -1.155381
FEND

FRAG 17
N1 7 -0.000000 -0.000001 0.700687
C2 6 -0.000000 -0.000001 -0.814951
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.5156
N1 H3 1.0250
N1 H4 1.0250
N1 H5 1.0250
N1 H6 2.1242
N1 H7 2.1242
N1 H8 2.1242
C2 H3 2.1185
C2 H4 2.1185
C2 H5 2.1185
C2 H6 1.0876
C2 H7 1.0876
C2 H8 1.0876
H3 H4 1.6516
H3 H5 1.6516
H3 H6 2.4442
H3 H7 2.4442
H3 H8 2.9881
H4 H5 1.6516
H4 H6 2.9881
H4 H7 2.4442
H4 H8 2.4442
H5 H6 2.4442
H5 H7 2.9881
H5 H8 2.4442
H6 H7 1.7892
H6 H8 1.7892
H7 H8 1.7892

3-methyl-1H-benzo[d][1,2]oxazine-1,4(3H)-dione [C9H7NO3, Cs]

3-methyl-1H-benzo[d][1,2]oxazine-1,4(3H)-dione, C₉H₇NO₃

3-Me-Benzooxazinedione

Symmetry: C1 (CS is not a minimum)
Optimization program: Gaussian 16, Revision C.01

Level of theory: b3lyp/6-311+g(d)
Date: Oct 23, 2020
Contributor: Ilia A. Guzei

Electron count : 92
Estimated fragment volume, Å³ : 217

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -2.168748 1.996453 -0.352235
O2 8 -1.471617 -1.501595 -0.330182
O3 8 0.384789 -2.681968 -0.306105
N4 7 -2.141134 -0.260189 -0.482201
C5 6 -1.521506 0.958503 -0.378124
C6 6 -0.038918 0.914113 -0.368492
C7 6 0.678586 2.112408 -0.362485
C8 6 2.067674 2.083214 -0.365635
C9 6 2.750458 0.861614 -0.371182
C10 6 2.043485 -0.333148 -0.370867
C11 6 0.644327 -0.308006 -0.368481
C12 6 -0.094766 -1.581366 -0.344125
C13 6 -3.571265 -0.463317 -0.378329
H14 1 0.129385 3.046193 -0.359390
H15 1 2.625779 3.013547 -0.364579
H16 1 3.835058 0.847077 -0.373330
H17 1 2.550890 -1.290425 -0.368451
H18 1 -3.891529 -1.181622 -1.133683
H19 1 -3.839712 -0.832567 0.615277
H20 1 -4.045122 0.499109 -0.552673
FEND

FRAG 17
O1 8 -2.168748 1.996453 -0.352235
O2 8 -1.471617 -1.501595 -0.330182
O3 8 0.384789 -2.681968 -0.306105
N4 7 -2.141134 -0.260189 -0.482201
C5 6 -1.521506 0.958503 -0.378124
C6 6 -0.038918 0.914113 -0.368492
C7 6 0.678586 2.112408 -0.362485
C8 6 2.067674 2.083214 -0.365635
C9 6 2.750458 0.861614 -0.371182
C10 6 2.043485 -0.333148 -0.370867
C11 6 0.644327 -0.308006 -0.368481
C12 6 -0.094766 -1.581366 -0.344125
C13 6 -3.571265 -0.463317 -0.378329
FEND

Optimized distances shorter than 3 Angstroms
O1 N4 2.2606
O1 C5 1.2235
O1 C6 2.3891
O1 C7 2.8497
O1 C13 2.8316
O1 H14 2.5265
O1 H20 2.4089
O2 O3 2.2000
O2 N4 1.4186
O2 C5 2.4611
O2 C6 2.8089
O2 C11 2.4297
O2 C12 1.3792
O2 C13 2.3428
O2 H18 2.5698
O2 H19 2.6362
O3 C10 2.8762
O3 C11 2.3889
O3 C12 1.2011
O3 H17 2.5753
N4 C5 1.3711
N4 C6 2.4106
N4 C11 2.7882
N4 C12 2.4397
N4 C13 1.4482
N4 H18 2.0826
N4 H19 2.1017
N4 H20 2.0510
C5 C6 1.4833
C5 C7 2.4844
C5 C11 2.5090
C5 C12 2.9134
C5 C13 2.4946
C5 H14 2.6616
C5 H20 2.5710
C6 C7 1.3967
C6 C8 2.4093
C6 C9 2.7899
C6 C10 2.4274
C6 C11 1.4001
C6 C12 2.4962
C6 H14 2.1387
C7 C8 1.3894
C7 C9 2.4202
C7 C10 2.8007
C7 C11 2.4207
C7 H14 1.0833
C7 H15 2.1456
C8 C9 1.3995
C8 C10 2.4165
C8 C11 2.7828
C8 H14 2.1643
C8 H15 1.0849
C8 H16 2.1568
C9 C10 1.3883
C9 C11 2.4091
C9 H15 2.1556
C9 H16 1.0847
C9 H17 2.1613
C10 C11 1.3994
C10 C12 2.4761
C10 H16 2.1454
C10 H17 1.0834
C11 C12 1.4725
C11 H17 2.1448
C12 H17 2.6617
C13 H18 1.0905
C13 H19 1.0935
C13 H20 1.0868
H14 H15 2.4966
H15 H16 2.4811
H16 H17 2.4936
H18 H19 1.7842
H18 H20 1.7849
H19 H20 1.7832

1-Methyl-1H-imidazol-2-yl)methanol [C5H8N2O, symmetry: Cs]

(1-Methyl-1H-imidazol-2-yl)methanol, C₅H₈N₂O

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: August 30, 2013
Contributor: Ilia A. Guzei

Electron count : 60
Estimated fragment volume, Å³ : 152

Idealized geometry with and without H atom(s)

FRAG 17
O1 8 0.000000 0.000000 0.000000
C2 6 0.000000 1.415461 0.000000
C3 6 1.358331 1.909397 -0.422586
N4 7 2.394752 1.164514 -0.745023
C5 6 3.402934 2.048559 -1.058675
C6 6 2.968311 3.342914 -0.923461
N7 7 1.648917 3.252748 -0.512989
C8 6 0.777670 4.386313 -0.241938
H9 1 -0.875617 -0.301514 0.272410
H10 1 -0.764268 1.808730 -0.691893
H11 1 -0.236867 1.808730 1.003352
H12 1 4.380265 1.701145 -1.362729
H13 1 3.452345 4.296521 -1.074047
H14 1 -0.207286 4.032960 0.064488
H15 1 1.187829 5.003446 0.563737
H16 1 0.658376 5.003446 -1.138103
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 1.4155
O1 C3 2.3811
O1 N4 2.7651
O1 H9 0.9653
O1 H10 2.0819
O1 H11 2.0819
C2 C3 1.5059
C2 N4 2.5205
C2 N7 2.5214
C2 H9 1.9465
C2 H10 1.1034
C2 H11 1.1034
C2 H14 2.6265
C3 N4 1.3164
C3 C5 2.1458
C3 C6 2.2131
C3 N7 1.3774
C3 C8 2.5505
C3 H10 2.1420
C3 H11 2.1420
C3 H14 2.6829
N4 C5 1.3771
N4 C6 2.2597N4 N7 2.2295
N4 H12 2.1475
C5 C6 1.3721
C5 N7 2.1965
C5 H12 1.0809
C5 H13 2.2486
C6 N7 1.3847
C6 C8 2.5203
C6 H12 2.2095
C6 H13 1.0800
C6 H15 2.8529
C6 H16 2.8529
N7 C8 1.4552
N7 H10 2.8179
N7 H11 2.8179
N7 H13 2.1579
N7 H14 2.0947
N7 H15 2.1064
N7 H16 2.1064
C8 H13 2.8026
C8 H14 1.0904
C8 H15 1.0946
C8 H16 1.0946
H9 H10 2.3228
H9 H11 2.3228
H10 H11 1.7754
H10 H14 2.4144
H11 H14 2.4144
H12 H13 2.7713
H13 H15 2.8827
H13 H16 2.8827
H14 H15 1.7713
H14 H16 1.7713
H15 H16 1.7823

2-Methyl-8-quinolinol [C10H9NO, symmetry: Cs]

2-Methyl-8-quinolinol, C₁₀H₉NO

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: July 12, 2012
Contributor: Ilia A. Guzei

Electron count : 84
Estimated fragment volume, Å³ : 213

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.010009 0.000000 -0.005503
C2 6 0.006818 0.000000 1.503664
C3 6 1.223257 0.000000 2.243706
C4 6 1.191063 0.000000 3.621012
C5 6 -0.054259 0.000000 4.299821
C6 6 -0.207447 0.000000 5.712127
C7 6 -1.475275 0.000000 6.259249
C8 6 -2.635607 0.000000 5.446877
C9 6 -2.511944 0.000000 4.071607
C10 6 -1.213970 0.000000 3.470544
N11 7 -1.170419 0.000000 2.111123
O12 8 -3.600290 0.000000 3.264511
H13 1 1.027731 0.000000 -0.407720
H14 1 -0.514813 -0.882382 -0.390094
H15 1 -0.514813 0.882382 -0.390094
H16 1 2.170941 0.000000 1.712528
H17 1 2.114433 0.000000 4.196515
H18 1 0.674985 0.000000 6.346944
H19 1 -1.595909 0.000000 7.339516
H20 1 -3.625663 0.000000 5.892655
H21 1 -3.254305 0.000000 2.346581
FEND

FRAG 17
C1 6 0.010009 0.000000 -0.005503
C2 6 0.006818 0.000000 1.503664
C3 6 1.223257 0.000000 2.243706
C4 6 1.191063 0.000000 3.621012
C5 6 -0.054259 0.000000 4.299821
C6 6 -0.207447 0.000000 5.712127
C7 6 -1.475275 0.000000 6.259249
C8 6 -2.635607 0.000000 5.446877
C9 6 -2.511944 0.000000 4.071607
C10 6 -1.213970 0.000000 3.470544
N11 7 -1.170419 0.000000 2.111123
O12 8 -3.600290 0.000000 3.264511
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5092
C1 C3 2.5556
C1 N11 2.4235
C1 H13 1.0943
C1 H14 1.0963
C1 H15 1.0963
C1 H16 2.7607
C2 C3 1.4239
C2 C4 2.4260
C2 C5 2.7968
C2 C10 2.3149
C2 N11 1.3247
C2 H13 2.1669
C2 H14 2.1534
C2 H15 2.1534
C2 H16 2.1742
C3 C4 1.3777
C3 C5 2.4207
C3 C10 2.7286
C3 N11 2.3973
C3 H13 2.6586
C3 H16 1.0864
C3 H17 2.1465
C4 C5 1.4183
C4 C6 2.5157
C4 C10 2.4097
C4 N11 2.8029
C4 H16 2.1453
C4 H17 1.0880
C4 H18 2.7744
C5 C6 1.4206
C5 C7 2.4205
C5 C8 2.8247
C5 C9 2.4683
C5 C10 1.4257
C5 N11 2.4569
C5 H17 2.1712
C5 H18 2.1731
C6 C7 1.3808
C6 C8 2.4426
C6 C9 2.8288
C6 C10 2.4572
C6 H17 2.7728
C6 H18 1.0871
C6 H19 2.1392
C7 C8 1.4164
C7 C9 2.4208
C7 C10 2.8009
C7 H18 2.1520
C7 H19 1.0870
C7 H20 2.1814
C8 C9 1.3808
C8 C10 2.4345
C8 O12 2.3861
C8 H19 2.1594
C8 H20 1.0858
C9 C10 1.4304
C9 N11 2.3755
C9 O12 1.3550
C9 H20 2.1346
C9 H21 1.8780
C10 N11 1.3601
C10 O12 2.3952
C10 H21 2.3294
N11 O12 2.6897
N11 H14 2.7321
N11 H15 2.7321
N11 H21 2.0971
O12 H20 2.6283
O12 H21 0.9810
H13 H14 1.7772
H13 H15 1.7772
H13 H16 2.4088
H14 H15 1.7648
H16 H17 2.4846
H17 H18 2.5877
H18 H19 2.4783
H19 H20 2.4927

Naphthalene [C10H8, symmetry: D2h]

Naphthalene, C₁₀H₈

Naphthalene

Symmetry: D_2h
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Apr 27, 2020
Contributor: Ilia A. Guzei

Electron count : 68
Estimated fragment volume, Å³ : 180

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.003771 -0.000000 0.000018
C2 6 -0.004269 -0.000000 1.378703
C3 6 1.220542 -0.000000 2.093733
C4 6 2.420856 -0.000000 1.415485
C5 6 2.456106 0.000000 -0.006484
C6 6 3.677027 0.000000 -0.736273
C7 6 3.677525 0.000000 -2.114959
C8 6 2.452715 0.000000 -2.829989
C9 6 1.252400 0.000000 -2.151741
C10 6 1.217151 0.000000 -0.729771
H11 1 -0.943005 -0.000000 -0.549283
H12 1 -0.945302 -0.000000 1.922940
H13 1 1.209268 -0.000000 3.180752
H14 1 3.360949 -0.000000 1.963314
H15 1 4.616261 0.000000 -0.186973
H16 1 4.618559 0.000000 -2.659196
H17 1 2.463989 0.000000 -3.917008
H18 1 0.312307 0.000000 -2.699570
FEND

FRAG 17
C1 6 -0.003771 -0.000000 0.000018
C2 6 -0.004269 -0.000000 1.378703
C3 6 1.220542 -0.000000 2.093733
C4 6 2.420856 -0.000000 1.415485
C5 6 2.456106 0.000000 -0.006484
C6 6 3.677027 0.000000 -0.736273
C7 6 3.677525 0.000000 -2.114959
C8 6 2.452715 0.000000 -2.829989
C9 6 1.252400 0.000000 -2.151741
C10 6 1.217151 0.000000 -0.729771
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.3787
C1 C3 2.4254
C1 C4 2.8076
C1 C5 2.4599
C1 C9 2.4916
C1 C10 1.4224
C1 H11 1.0881
C1 H12 2.1411
C1 H18 2.7180
C2 C3 1.4182
C2 C4 2.4254
C2 C5 2.8235
C2 C10 2.4367
C2 H11 2.1444
C2 H12 1.0871
C2 H13 2.1726
C3 C4 1.3787
C3 C5 2.4367
C3 C10 2.8235
C3 H12 2.1726
C3 H13 1.0871
C3 H14 2.1444
C4 C5 1.4224
C4 C6 2.4916
C4 C10 2.4599
C4 H13 2.1411
C4 H14 1.0881
C4 H15 2.7180
C5 C6 1.4224
C5 C7 2.4367
C5 C8 2.8235
C5 C9 2.4599
C5 C10 1.4346
C5 H14 2.1677
C5 H15 2.1677
C6 C7 1.3787
C6 C8 2.4254
C6 C9 2.8076
C6 C10 2.4599
C6 H14 2.7180
C6 H15 1.0881
C6 H16 2.1411
C7 C8 1.4182
C7 C9 2.4254
C7 C10 2.8235
C7 H15 2.1444
C7 H16 1.0871
C7 H17 2.1726
C8 C9 1.3787
C8 C10 2.4367
C8 H16 2.1726
C8 H17 1.0871
C8 H18 2.1444
C9 C10 1.4224
C9 H11 2.7180
C9 H17 2.1411
C9 H18 1.0881
C10 H11 2.1677
C10 H18 2.1677
H11 H12 2.4722
H11 H18 2.4899
H12 H13 2.4948
H13 H14 2.4722
H14 H15 2.4899
H15 H16 2.4722
H16 H17 2.4948
H17 H18 2.4722

Nitrate anion [NO3-, symmetry: D3h]

Nitrate, [NO₃]^–

Nitrate

Symmetry: D_3h
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(3df)
Date: February 26, 2010
Contributor: Ilia A. Guzei

Electron count : 32
Estimated fragment volume, Å³ : 56

Idealized geometry
FRAG 17
O1 4 0.000000 1.245862 0.000000
O2 4 1.078948 -0.622930 0.000000
O3 4 -1.078948 -0.622931 0.000000
N1 3 0.000000 0.000000 0.000000
FEND

Optimized distances shorter than 3 Angstroms
O1 O2 2.1579
O1 O3 2.1579
O1 N1 1.2459
O2 O3 2.1579
O2 N1 1.2459
O3 N1 1.2459

Alternative representation of the geometry with restraints
The restrained geometry is best approximated with one free variable for the N-O distance used in two DFIX cards. The O…O separations are a function of the N-O bond length. The optimized distances are: N-O = 1.24586, O…O = 2.15790 Å.

FVAR ScalingFactor 1.24586
DFIX 21.000 0.01 N1 O1 N1 O2 N1 O3
DFIX 21.732 0.02 O1 O2 O1 O3 O2 O3

Nitromethane [MeNO2, symmetry: Cs]

Nitromethane, MeNO₂

Nitromethane

Symmetry: C_S
Optimization program: Gaussian 03, Revision C.02
Level of theory: ub3lyp/6-31+g(d)
Date: Feb 16, 2022
Contributor: Ilia A. Guzei

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -0.001935 0.707519 1.091888
O2 8 -0.001935 0.707519 -1.091888
N3 7 -0.012082 0.145180 0.000000
C4 6 0.004231 -1.355157 0.000000
H5 1 1.054818 -1.655279 0.000000
H6 1 -0.490265 -1.697884 0.907380
H7 1 -0.490265 -1.697884 -0.907380
FEND

FRAG 17
O1 8 -0.001935 0.707519 1.091888
O2 8 -0.001935 0.707519 -1.091888
N3 7 -0.012082 0.145180 0.000000
C4 6 0.004231 -1.355157 0.000000
FEND

Optimized distances shorter than 3 Angstroms
O1 O2 2.1838
O1 N3 1.2282
O1 C4 2.3339
O1 H5 2.8092
O1 H6 2.4614
O2 N3 1.2282
O2 C4 2.3339
O2 H5 2.8092
O2 H7 2.4614
N3 C4 1.5004
N3 H5 2.0928
N3 H6 2.1092
N3 H7 2.1092
C4 H5 1.0926
C4 H6 1.0887
C4 H7 1.0887
H5 H6 1.7923
H5 H7 1.7923
H6 H7 1.8148

Nonan-1-aminium [C9H22N+, symmetry: CS]

Nonan-1-aminium, C₉H₂₂N⁺

Symmetry: C_S
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Oct 26, 2021
Contributor: Ilia A. Guzei. At the request of Dr. Khalil A. Abboud, University of Florida.

Electron count : 83
Estimated fragment volume, Å³ : 250

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -5.722280 -0.238100 -0.294274
C2 6 -4.434618 0.574106 -0.108357
C3 6 -3.209717 -0.327051 -0.194900
C4 6 -1.908685 0.477298 -0.009616
C5 6 -0.654943 -0.406667 -0.092152
C6 6 0.647530 0.385359 0.091258
C7 6 1.904915 -0.491758 0.009963
C8 6 3.209185 0.296653 0.192886
C9 6 4.468302 -0.577713 0.112102
C10 6 5.766330 0.216987 0.295732
H11 1 -5.804214 -0.967832 0.424389
H12 1 -6.563876 0.348659 -0.239911
H13 1 -5.730634 -0.711214 -1.206301
H14 1 -4.449696 1.337763 -0.890255
H15 1 -4.528918 1.061467 0.865477
H16 1 -3.188485 -0.832901 -1.170908
H17 1 -3.267353 -1.107962 0.576970
H18 1 -1.932857 0.988401 0.962968
H19 1 -1.854351 1.262199 -0.776888
H20 1 -0.635962 -0.920195 -1.064572
H21 1 -0.714400 -1.193754 0.673767
H22 1 0.625479 0.900446 1.063080
H23 1 0.703854 1.173789 -0.673886
H24 1 1.925470 -1.007511 -0.961857
H25 1 1.847110 -1.280801 0.774770
H26 1 3.188744 0.812979 1.164614
H27 1 3.267088 1.086211 -0.571648
H28 1 4.489026 -1.093367 -0.858983
H29 1 4.410729 -1.366439 0.876257
H30 1 5.792246 0.715766 1.272879
H31 1 6.644443 -0.435745 0.232635
H32 1 5.871125 0.990865 -0.475241
FEND

FRAG 17
N1 7 -5.722280 -0.238100 -0.294274
C2 6 -4.434618 0.574106 -0.108357
C3 6 -3.209717 -0.327051 -0.194900
C4 6 -1.908685 0.477298 -0.009616
C5 6 -0.654943 -0.406667 -0.092152
C6 6 0.647530 0.385359 0.091258
C7 6 1.904915 -0.491758 0.009963
C8 6 3.209185 0.296653 0.192886
C9 6 4.468302 -0.577713 0.112102
C10 6 5.766330 0.216987 0.295732
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.5337
N1 C3 2.5161
N1 H11 1.0275
N1 H12 1.0274
N1 H13 1.0275
N1 H14 2.1114
N1 H15 2.1114
N1 H16 2.7463
N1 H17 2.7463
C2 C3 1.5231
C2 C4 2.5297
C2 H11 2.1301
C2 H12 2.1452
C2 H13 2.1301
C2 H14 1.0931
C2 H15 1.0931
C2 H16 2.1591
C2 H17 2.1591
C2 H18 2.7529
C2 H19 2.7529
C3 C4 1.5408
C3 C5 2.5581
C3 H11 2.7433
C3 H13 2.7433
C3 H14 2.1892
C3 H15 2.1892
C3 H16 1.0995
C3 H17 1.0995
C3 H18 2.1683
C3 H19 2.1683
C3 H20 2.7807
C3 H21 2.7807
C4 C5 1.5363
C4 C6 2.5599
C4 H14 2.8236
C4 H15 2.8236
C4 H16 2.1687
C4 H17 2.1687
C4 H18 1.0990
C4 H19 1.0990
C4 H20 2.1647
C4 H21 2.1647
C4 H22 2.7842
C4 H23 2.7842
C5 C6 1.5354
C5 C7 2.5633
C5 H16 2.7864
C5 H17 2.7864
C5 H18 2.1662
C5 H19 2.1662
C5 H20 1.0999
C5 H21 1.0999
C5 H22 2.1639
C5 H23 2.1639
C5 H24 2.7885
C5 H25 2.7885
C6 C7 1.5352
C6 C8 2.5652
C6 H18 2.7896
C6 H19 2.7896
C6 H20 2.1651
C6 H21 2.1651
C6 H22 1.1001
C6 H23 1.1001
C6 H24 2.1639
C6 H25 2.1639
C6 H26 2.7915
C6 H27 2.7915
C7 C8 1.5350
C7 C9 2.5669
C7 H20 2.7918
C7 H21 2.7918
C7 H22 2.1643
C7 H23 2.1643
C7 H24 1.1004
C7 H25 1.1004
C7 H26 2.1642
C7 H27 2.1642
C7 H28 2.7919
C7 H29 2.7919
C8 C9 1.5351
C8 C10 2.5605
C8 H22 2.7924
C8 H23 2.7924
C8 H24 2.1638
C8 H25 2.1638
C8 H26 1.1006
C8 H27 1.1006
C8 H28 2.1625
C8 H29 2.1625
C8 H30 2.8309
C8 H32 2.8309
C9 C10 1.5330
C9 H24 2.7936
C9 H25 2.7936
C9 H26 2.1631
C9 H27 2.1631
C9 H28 1.0997
C9 H29 1.0997
C9 H30 2.1848
C9 H31 2.1841
C9 H32 2.1848
C10 H26 2.7846
C10 H27 2.7846
C10 H28 2.1638
C10 H29 2.1638
C10 H30 1.0974
C10 H31 1.0960
C10 H32 1.0974
H11 H12 1.6588
H11 H13 1.6524
H11 H14 2.9797
H11 H15 2.4370
H11 H17 2.5453
H12 H13 1.6588
H12 H14 2.4230
H12 H15 2.4230
H13 H14 2.4370
H13 H15 2.9797
H13 H16 2.5453
H14 H15 1.7791
H14 H16 2.5261
H14 H19 2.5989
H15 H17 2.5261
H15 H18 2.5989
H16 H17 1.7711
H16 H19 2.5149
H16 H20 2.5562
H17 H18 2.5149
H17 H21 2.5562
H18 H19 1.7630
H18 H21 2.5160
H18 H22 2.5618
H19 H20 2.5160
H19 H23 2.5618
H20 H21 1.7615
H20 H23 2.5164
H20 H24 2.5650
H21 H22 2.5164
H21 H25 2.5650
H22 H23 1.7601
H22 H25 2.5166
H22 H26 2.5668
H23 H24 2.5166
H23 H27 2.5668
H24 H25 1.7597
H24 H27 2.5171
H24 H28 2.5671
H25 H26 2.5171
H25 H29 2.5671
H26 H27 1.7594
H26 H29 2.5152
H26 H30 2.6076
H27 H28 2.5152
H27 H32 2.6076
H28 H29 1.7583
H28 H31 2.5040
H28 H32 2.5301
H29 H30 2.5301
H29 H31 2.5040
H30 H31 1.7704
H30 H32 1.7714
H31 H32 1.7704

Norbornene [C7H10, symmetry: Cs]

Norbornene, C₇H₁₀

Norbornene

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: March 6, 2019
Contributor: Ilia A. Guzei / Charles Campana

Electron count : 52
Estimated fragment volume, Å³ : 148

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.499078 1.284342 -0.671780
C2 6 0.499078 1.284342 0.671780
C3 6 -0.324169 0.087582 1.129584
C4 6 0.521129 -1.188055 0.781147
C5 6 0.521129 -1.188055 -0.781147
C6 6 -0.324169 0.087582 -1.129584
C7 6 -1.382588 0.035441 0.000000
H8 1 1.072194 1.931807 -1.329443
H9 1 1.072194 1.931807 1.329443
H10 1 -0.690759 0.117660 2.159156
H11 1 0.035181 -2.087272 1.178894
H12 1 1.528327 -1.139523 1.207138
H13 1 0.035181 -2.087272 -1.178894
H14 1 1.528327 -1.139523 -1.207138
H15 1 -0.690759 0.117659 -2.159156
H16 1 -1.976260 -0.888106 0.000000
H17 1 -2.050170 0.903555 0.000000
FEND

FRAG 17
C1 6 0.499078 1.284342 -0.671780
C2 6 0.499078 1.284342 0.671780
C3 6 -0.324169 0.087582 1.129584
C4 6 0.521129 -1.188055 0.781147
C5 6 0.521129 -1.188055 -0.781147
C6 6 -0.324169 0.087582 -1.129584
C7 6 -1.382588 0.035441 0.000000
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.3436
C1 C3 2.3141
C1 C4 2.8678
C1 C5 2.4749
C1 C6 1.5230
C1 C7 2.3562
C1 H8 1.0864
C1 H9 2.1800
C1 H14 2.6872
C1 H15 2.2336
C1 H17 2.6636
C2 C3 1.5230
C2 C4 2.4749
C2 C5 2.8678
C2 C6 2.3141
C2 C7 2.3562
C2 H8 2.1800
C2 H9 1.0864
C2 H10 2.2336
C2 H12 2.6872
C2 H17 2.6636
C3 C4 1.5695
C3 C5 2.4480
C3 C6 2.2592
C3 C7 1.5488
C3 H9 2.3218
C3 H10 1.0933
C3 H11 2.2049
C3 H12 2.2234
C3 H16 2.2265
C3 H17 2.2183
C4 C5 1.5623
C4 C6 2.4480
C4 C7 2.3940
C4 H10 2.2522
C4 H11 1.0968
C4 H12 1.0947
C4 H13 2.2105
C4 H14 2.2294
C4 H16 2.6338
C5 C6 1.5695
C5 C7 2.3940
C5 H11 2.2105
C5 H12 2.2294
C5 H13 1.0968
C5 H14 1.0947
C5 H15 2.2522
C5 H16 2.6338
C6 C7 1.5488
C6 H8 2.3218
C6 H13 2.2049
C6 H14 2.2234
C6 H15 1.0933
C6 H16 2.2265
C6 H17 2.2183
C7 H10 2.2688
C7 H11 2.8117
C7 H13 2.8117
C7 H15 2.2688
C7 H16 1.0979
C7 H17 1.0951
H8 H9 2.6589
H8 H15 2.6622
H9 H10 2.6622
H10 H11 2.5198
H10 H12 2.7224
H10 H16 2.7067
H10 H17 2.6698
H11 H12 1.7688
H11 H13 2.3578
H11 H14 2.9700
H11 H16 2.6218
H12 H13 2.9700
H12 H14 2.4143
H13 H14 1.7688
H13 H15 2.5198
H13 H16 2.6218
H14 H15 2.7223
H15 H16 2.7067
H15 H17 2.6698
H16 H17 1.7932

Octyl-1-amine [C8H19N, symmetry: CS]

Octyl-1-amine C₈H₁₉N

Octylamine

Symmetry: C_S
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Aug 03, 2016
Contributor: Ilia A. Guzei

Electron count : 74
Estimated fragment volume, Å³ : 221

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -0.402593 5.063251 0.000000
C2 6 0.445080 3.854912 0.000000
C3 6 -0.392513 2.570050 0.000000
C4 6 0.458064 1.292923 0.000000
C5 6 -0.374038 0.002650 0.000000
C6 6 0.474140 -1.276764 0.000000
C7 6 -0.357988 -2.566561 0.000000
C8 6 0.489144 -3.846660 0.000000
C9 6 -0.351036 -5.129496 0.000000
H10 1 -0.241889 5.642677 0.817951
H11 1 -0.241889 5.642677 -0.817951
H12 1 1.106467 3.854025 -0.878613
H13 1 1.106467 3.854025 0.878613
H14 1 -1.053107 2.583087 -0.878401
H15 1 -1.053107 2.583087 0.878401
H16 1 1.121008 1.294136 0.879368
H17 1 1.121008 1.294136 -0.879368
H18 1 -1.036139 -0.000742 -0.879128
H19 1 -1.036139 -0.000742 0.879128
H20 1 1.136330 -1.272985 0.879443
H21 1 1.136330 -1.272985 -0.879443
H22 1 -1.020318 -2.571540 -0.879359
H23 1 -1.020318 -2.571540 0.879359
H24 1 1.150445 -3.842765 0.878944
H25 1 1.150445 -3.842765 -0.878944
H26 1 -0.998030 -5.179528 -0.885414
H27 1 0.283089 -6.024438 0.000000
H28 1 -0.998030 -5.179528 0.885414
FEND

FRAG 17
N1 7 -0.402593 5.063251 0.000000
C2 6 0.445080 3.854912 0.000000
C3 6 -0.392513 2.570050 0.000000
C4 6 0.458064 1.292923 0.000000
C5 6 -0.374038 0.002650 0.000000
C6 6 0.474140 -1.276764 0.000000
C7 6 -0.357988 -2.566561 0.000000
C8 6 0.489144 -3.846660 0.000000
C9 6 -0.351036 -5.129496 0.000000
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.4760
N1 C3 2.4932
N1 H10 1.0152
N1 H11 1.0152
N1 H12 2.1240
N1 H13 2.1240
N1 H14 2.7103
N1 H15 2.7103
C2 C3 1.5338
C2 C4 2.5620
C2 H10 2.0826
C2 H11 2.0826
C2 H12 1.0997
C2 H13 1.0997
C2 H14 2.1526
C2 H15 2.1526
C2 H16 2.7907
C2 H17 2.7907
C3 C4 1.5344
C3 C5 2.5675
C3 H12 2.1604
C3 H13 2.1604
C3 H14 1.0992
C3 H15 1.0992
C3 H16 2.1661
C3 H17 2.1661
C3 H18 2.7921
C3 H19 2.7921
C4 C5 1.5353
C4 C6 2.5697
C4 H12 2.7842
C4 H13 2.7842
C4 H14 2.1725
C4 H15 2.1725
C4 H16 1.1013
C4 H17 1.1013
C4 H18 2.1631
C4 H19 2.1631
C4 H20 2.7960
C4 H21 2.7960
C5 C6 1.5350
C5 C7 2.5693
C5 H14 2.8092
C5 H15 2.8092
C5 H16 2.1625
C5 H17 2.1625
C5 H18 1.1006
C5 H19 1.1006
C5 H20 2.1638
C5 H21 2.1638
C5 H22 2.7960
C5 H23 2.7960
C6 C7 1.5349
C6 C8 2.5699
C6 H16 2.7931
C6 H17 2.7931
C6 H18 2.1638
C6 H19 2.1638
C6 H20 1.1009
C6 H21 1.1009
C6 H22 2.1641
C6 H23 2.1641
C6 H24 2.7954
C6 H25 2.7954
C7 C8 1.5350
C7 C9 2.5629
C7 H18 2.7957
C7 H19 2.7957
C7 H20 2.1633
C7 H21 2.1633
C7 H22 1.1009
C7 H23 1.1009
C7 H24 2.1625
C7 H25 2.1625
C7 H26 2.8322
C7 H28 2.8322
C8 C9 1.5335
C8 H20 2.7957
C8 H21 2.7957
C8 H22 2.1628
C8 H23 2.1628
C8 H24 1.0999
C8 H25 1.0999
C8 H26 2.1845
C8 H27 2.1875
C8 H28 2.1845
C9 H22 2.7865
C9 H23 2.7865
C9 H24 2.1639
C9 H25 2.1639
C9 H26 1.0978
C9 H27 1.0968
C9 H28 1.0978
H10 H11 1.6359
H10 H12 2.8099
H10 H13 2.2408
H11 H12 2.2408
H11 H13 2.8099
H12 H13 1.7572
H12 H14 2.5058
H12 H17 2.5599
H13 H15 2.5058
H13 H16 2.5599
H14 H15 1.7568
H14 H17 2.5275
H14 H18 2.5839
H15 H16 2.5275
H15 H19 2.5839
H16 H17 1.7587
H16 H19 2.5159
H16 H20 2.5672
H17 H18 2.5159
H17 H21 2.5672
H18 H19 1.7583
H18 H21 2.5176
H18 H22 2.5708
H19 H20 2.5176
H19 H23 2.5708
H20 H21 1.7589
H20 H23 2.5174
H20 H24 2.5698
H21 H22 2.5174
H21 H25 2.5698
H22 H23 1.7587
H22 H25 2.5156
H22 H26 2.6081
H23 H24 2.5156
H23 H28 2.6081
H24 H25 1.7579
H24 H27 2.5069
H24 H28 2.5304
H25 H26 2.5304
H25 H27 2.5069
H26 H27 1.7717
H26 H28 1.7708
H27 H28 1.7717

Para-methyl-phenol [C7H8O, symmetry: C1]

Para-methyl-phenol, C₇H₈O

Para-methyl-phenol

Symmetry: C₁
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: August 12, 2014
Contributor: Ilia A. Guzei

Electron count : 58
Estimated fragment volume, Å³ : 152

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.000302 -0.028726 0.015358
C2 6 -0.005584 0.005741 1.527646
C3 6 1.193889 -0.062560 2.256698
C4 6 1.207815 -0.032208 3.649376
C5 6 0.002033 0.068782 4.352173
C6 6 -1.203868 0.138201 3.651736
C7 6 -1.197918 0.106285 2.252828
O8 8 0.071009 0.094829 5.724693
H9 1 0.450722 -0.954618 -0.365230
H10 1 -1.016355 0.034260 -0.387262
H11 1 0.575528 0.806441 -0.404893
H12 1 2.139440 -0.141348 1.723294
H13 1 2.139873 -0.085557 4.204396
H14 1 -2.147317 0.216954 4.190140
H15 1 -2.146154 0.161329 1.722135
H16 1 -0.821799 0.166219 6.096518
FEND

FRAG 17
C1 6 0.000302 -0.028726 0.015358
C2 6 -0.005584 0.005741 1.527646
C3 6 1.193889 -0.062560 2.256698
C4 6 1.207815 -0.032208 3.649376
C5 6 0.002033 0.068782 4.352173
C6 6 -1.203868 0.138201 3.651736
C7 6 -1.197918 0.106285 2.252828
O8 8 0.071009 0.094829 5.724693
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5127
C1 C3 2.5396
C1 C7 2.5417
C1 H9 1.0977
C1 H10 1.0953
C1 H11 1.0977
C1 H12 2.7396
C1 H15 2.7489
C2 C3 1.4053
C2 C4 2.4445
C2 C5 2.8252
C2 C6 2.4424
C2 C7 1.3992
C2 H9 2.1711
C2 H10 2.1655
C2 H11 2.1711
C2 H12 2.1589
C2 H15 2.1550
C3 C4 1.3931
C3 C5 2.4143
C3 C6 2.7813
C3 C7 2.3978
C3 H9 2.8675
C3 H11 2.8673
C3 H12 1.0885
C3 H13 2.1654
C4 C5 1.3993
C4 C6 2.4177
C4 C7 2.7852
C4 O8 2.3697
C4 H12 2.1423
C4 H13 1.0861
C5 C6 1.3963
C5 C7 2.4184
C5 O8 1.3745
C5 H13 2.1485
C5 H14 2.1605
C5 H16 1.9316
C6 C7 1.3993
C6 O8 2.4340
C6 H14 1.0891
C6 H15 2.1475
C6 H16 2.4746
C7 H10 2.6473
C7 H14 2.1603
C7 H15 1.0880
O8 H13 2.5737
O8 H14 2.7001
O8 H16 0.9698
H9 H10 1.7694
H9 H11 1.7659
H9 H12 2.8063
H10 H11 1.7694
H10 H15 2.3963
H11 H12 2.8059
H12 H13 2.4817
H14 H15 2.4686
H14 H16 2.3225

Pentafluorophenyl, [C6F5, symmetry: C2v*]

Pentafluorophenyl, -C₆F₅

Pentafluorophenyl

Symmetry: C_2v (from a C_s-symmetrized geometry of MeC₆F₅)
Optimization program: N/A
Level of theory: b3lyp/6-31+g*
Date: August 28, 2015
Contributor: Ilia A. Guzei

Electron count : 81
Estimated fragment volume, Å³ : 154

Idealized geometry
FRAG 17
C1 1 -0.000070 1.427350 0.008355
C2 1 1.185321 0.688250 0.003184
C3 1 1.203563 -0.704537 0.000660
C4 1 -0.000003 -1.405482 -0.001494
C5 1 -1.203590 -0.704591 0.000815
C6 1 -1.185434 0.688213 0.003342
F1 9 2.370163 1.333193 0.002848
F2 9 2.367274 -1.372032 -0.001562
F3 9 0.000032 -2.745157 -0.005678
F4 9 -2.367273 -1.372138 -0.001252
F5 9 -2.370359 1.333007 0.003191
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.3969
C1 C3 2.4482
C1 C4 2.8328
C1 C5 2.4482
C1 C6 1.3969
C1 F1 2.3721
C1 F5 2.3722
C1 C12 1.5081
C2 C3 1.3929
C2 C4 2.4060
C2 C5 2.7653
C2 C6 2.3708
C2 F1 1.3490
C2 F2 2.3752
C2 C12 2.5406
C3 C4 1.3928
C3 C5 2.4072
C3 C6 2.7653
C3 F1 2.3480
C3 F2 1.3416
C3 F3 2.3691
C4 C5 1.3928
C4 C6 2.4060
C4 F2 2.3675
C4 F3 1.3397
C4 F4 2.3675
C5 C6 1.3929
C5 F3 2.3691
C5 F4 1.3416
C5 F5 2.3480
C6 F4 2.3752
C6 F5 1.3490
C6 C12 2.5407
F1 F2 2.7052
F1 C12 2.8609
F2 F3 2.7367
F3 F4 2.7367
F4 F5 2.7052

Pentane [C5H12, symmetry: C2v]

Pentane, C₅H₁₂

Pentane

Symmetry: C_2v
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Apr 27, 2020
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 130

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.039087 -0.000000 -0.031790
C2 6 0.006310 -0.000000 1.501079
C3 6 1.433157 0.000000 2.066605
C4 6 1.490725 0.000000 3.600358
C5 6 2.920795 0.000000 4.154115
H6 1 0.462771 0.885531 -0.443246
H7 1 -1.071403 -0.000000 -0.402966
H8 1 0.462771 -0.885531 -0.443246
H9 1 -0.534083 0.878965 1.882514
H10 1 -0.534083 -0.878965 1.882514
H11 1 1.974247 -0.879475 1.683996
H12 1 1.974247 0.879475 1.683996
H13 1 0.950973 0.878965 3.982700
H14 1 0.950973 -0.878965 3.982700
H15 1 2.926637 0.000000 5.251118
H16 1 3.476005 -0.885531 3.818111
H17 1 3.476005 0.885531 3.818111
FEND

FRAG 17
C1 6 -0.039087 -0.000000 -0.031790
C2 6 0.006310 -0.000000 1.501079
C3 6 1.433157 0.000000 2.066605
C4 6 1.490725 0.000000 3.600358
C5 6 2.920795 0.000000 4.154115
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5335
C1 C3 2.5634
C1 H6 1.0979
C1 H7 1.0970
C1 H8 1.0979
C1 H9 2.1638
C1 H10 2.1638
C1 H11 2.7876
C1 H12 2.7876
C2 C3 1.5348
C2 C4 2.5711
C2 H6 2.1847
C2 H7 2.1879
C2 H8 2.1847
C2 H9 1.1000
C2 H10 1.1000
C2 H11 2.1633
C2 H12 2.1633
C2 H13 2.7970
C2 H14 2.7970
C3 C4 1.5348
C3 C5 2.5634
C3 H6 2.8329
C3 H8 2.8329
C3 H9 2.1625
C3 H10 2.1625
C3 H11 1.1012
C3 H12 1.1012
C3 H13 2.1625
C3 H14 2.1625
C3 H16 2.8329
C3 H17 2.8329
C4 C5 1.5335
C4 H9 2.7970
C4 H10 2.7970
C4 H11 2.1633
C4 H12 2.1633
C4 H13 1.1000
C4 H14 1.1000
C4 H15 2.1879
C4 H16 2.1847
C4 H17 2.1847
C5 H11 2.7876
C5 H12 2.7876
C5 H13 2.1638
C5 H14 2.1638
C5 H15 1.0970
C5 H16 1.0979
C5 H17 1.0979
H6 H7 1.7719
H6 H8 1.7711
H6 H9 2.5304
H6 H12 2.6096
H7 H8 1.7719
H7 H9 2.5069
H7 H10 2.5069
H8 H10 2.5304
H8 H11 2.6096
H9 H10 1.7579
H9 H12 2.5162
H9 H13 2.5722
H10 H11 2.5162
H10 H14 2.5722
H11 H12 1.7590
H11 H14 2.5162
H11 H16 2.6096
H12 H13 2.5162
H12 H17 2.6096
H13 H14 1.7579
H13 H15 2.5069
H13 H17 2.5304
H14 H15 2.5069
H14 H16 2.5304
H15 H16 1.7719
H15 H17 1.7719
H16 H17 1.7711

Pentylammonium [C5H14N+, symmetry CS]

Pentylammonium, C₅H₁₄N⁺

Symmetry: C_S
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Oct 28, 2021
Contributor: Ilia A. Guzei

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -5.655590 -0.225502 -0.289282
C2 6 -4.361252 0.574644 -0.104961
C3 6 -3.143610 -0.336730 -0.193440
C4 6 -1.836383 0.457342 -0.009494
C5 6 -0.588944 -0.436104 -0.093807
C6 6 0.712527 0.352387 0.089002
H7 1 -5.744045 -0.954914 0.429079
H8 1 -6.491861 0.368895 -0.233477
H9 1 -5.670470 -0.698313 -1.201497
H10 1 -4.370501 1.338829 -0.886451
H11 1 -4.449718 1.062553 0.869158
H12 1 -3.127672 -0.842370 -1.169647
H13 1 -3.206540 -1.117429 0.578218
H14 1 -1.854266 0.968243 0.963401
H15 1 -1.775755 1.242059 -0.776570
H16 1 -0.575707 -0.948483 -1.065915
H17 1 -0.654110 -1.221923 0.671664
H18 1 0.745177 0.847905 1.066851
H19 1 0.824136 1.123283 -0.683045
H20 1 1.581256 -0.310702 0.023852
FEND

FRAG 17
N1 7 -5.655590 -0.225502 -0.289282
C2 6 -4.361252 0.574644 -0.104961
C3 6 -3.143610 -0.336730 -0.193440
C4 6 -1.836383 0.457342 -0.009494
C5 6 -0.588944 -0.436104 -0.093807
C6 6 0.712527 0.352387 0.089002
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.5328
N1 C3 2.5163
N1 H7 1.0276
N1 H8 1.0275
N1 H9 1.0276
N1 H10 2.1107
N1 H11 2.1107
N1 H12 2.7470
N1 H13 2.7470
C2 C3 1.5235
C2 C4 2.5294
C2 H7 2.1300
C2 H8 2.1444
C2 H9 2.1300
C2 H10 1.0931
C2 H11 1.0931
C2 H12 2.1594
C2 H13 2.1594
C2 H14 2.7534
C2 H15 2.7534
C3 C4 1.5405
C3 C5 2.5585
C3 H7 2.7444
C3 H9 2.7444
C3 H10 2.1893
C3 H11 2.1893
C3 H12 1.0995
C3 H13 1.0995
C3 H14 2.1688
C3 H15 2.1688
C3 H16 2.7802
C3 H17 2.7802
C4 C5 1.5367
C4 C6 2.5530
C4 H10 2.8227
C4 H11 2.8227
C4 H12 2.1686
C4 H13 2.1686
C4 H14 1.0990
C4 H15 1.0990
C4 H16 2.1637
C4 H17 2.1637
C4 H18 2.8241
C4 H19 2.8241
C5 C6 1.5326
C5 H12 2.7870
C5 H13 2.7870
C5 H14 2.1659
C5 H15 2.1659
C5 H16 1.0990
C5 H17 1.0990
C5 H18 2.1853
C5 H19 2.1853
C5 H20 2.1770
C6 H14 2.7807
C6 H15 2.7807
C6 H16 2.1646
C6 H17 2.1646
C6 H18 1.0967
C6 H19 1.0967
C6 H20 1.0948
H7 H8 1.6585
H7 H9 1.6523
H7 H10 2.9797
H7 H11 2.4370
H7 H13 2.5471
H8 H9 1.6585
H8 H10 2.4223
H8 H11 2.4223
H9 H10 2.4370
H9 H11 2.9797
H9 H12 2.5471
H10 H11 1.7790
H10 H12 2.5264
H10 H15 2.5989
H11 H13 2.5264
H11 H14 2.5989
H12 H13 1.7711
H12 H15 2.5154
H12 H16 2.5563
H13 H14 2.5154
H13 H17 2.5563
H14 H15 1.7631
H14 H17 2.5144
H14 H18 2.6043
H15 H16 2.5144
H15 H19 2.6043
H16 H17 1.7607
H16 H19 2.5295
H16 H20 2.4994
H17 H18 2.5295
H17 H20 2.4994
H18 H19 1.7732
H18 H20 1.7690
H19 H20 1.7690

Perchlorate anion [ClO4-, symmetry: Td]

Perchlorate, [ClO₄]^–

Perclorate

Symmetry: T_d
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(3df)
Date: February 26, 2010
Contributor: Ilia A. Guzei

Electron count : 50
Estimated fragment volume, Å³ : 70

Idealized geometry
FRAG 17
Cl1 5 0.000000 0.000000 0.000000
O1 4 0.832780 0.832780 0.832780
O2 4 -0.832780 -0.832780 0.832780
O3 4 -0.832780 0.832780 -0.832780
O4 4 0.832780 -0.832780 -0.832780
FEND

Optimized distances shorter than 3 Angstroms
Cl1 O1 1.4424
Cl1 O2 1.4424
Cl1 O3 1.4424
Cl1 O4 1.4424
O1 O2 2.3555
O1 O3 2.3555
O1 O4 2.3555
O2 O3 2.3555
O2 O4 2.3555
O3 O4 2.3555

Alternative representation of the geometry with restraints
The restrained geometry is best approximated with one free variable for the Cl-O distance used in two DFIX cards. The O…O separations are a function of the Cl-O bond length for the Td geometry. The optimized distances are: Cl-O = 1.442, O…O = 2.355 Å. A search of the CSD shows that the Cl-O distance averages to 1.40(4) Å.

FVAR 0.1 1.442

DFIX 21.000 0.01 Cl1 O1 Cl1 O2 Cl1 O3 Cl1 O4
DFIX 21.633 0.02 O1 O2 O1 O3 O1 O4 O2 O3 O2 O4 O3 O4

Phenylethylammonium [C8H12N+, symmetry: Cs]

Phenylethylammonium, C₈H₁₂N⁺

Phenylethylammonium

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: December 11, 2019
Contributor: Ilia A. Guzei

Electron count : 66
Estimated fragment volume, Å³ : 186

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 3.670644 -0.000052 -0.274868
C2 6 2.166785 0.000262 -0.593912
C3 6 1.334756 -0.000375 0.689343
C4 6 -0.144258 -0.000118 0.342551
C5 6 -0.830984 -1.209589 0.165851
C6 6 -2.182478 -1.209465 -0.186870
C7 6 -2.859026 0.000400 -0.365409
C8 6 -2.182253 1.210010 -0.185958
C9 6 -0.830765 1.209617 0.166767
H10 1 3.931921 0.826065 0.277209
H11 1 4.245278 0.000281 -1.126474
H12 1 3.931728 -0.826745 0.276436
H13 1 1.988755 -0.888994 -1.202826
H14 1 1.988947 0.890241 -1.201825
H15 1 1.580632 0.885254 1.290872
H16 1 1.580534 -0.886675 1.289925
H17 1 -0.317316 -2.157081 0.319910
H18 1 -2.707198 -2.152246 -0.312311
H19 1 -3.911344 0.000600 -0.634436
H20 1 -2.706804 2.152980 -0.310686
H21 1 -0.316921 2.156897 0.321552
FEND

FRAG 17
N1 7 3.670644 -0.000052 -0.274868
C2 6 2.166785 0.000262 -0.593912
C3 6 1.334756 -0.000375 0.689343
C4 6 -0.144258 -0.000118 0.342551
C5 6 -0.830984 -1.209589 0.165851
C6 6 -2.182478 -1.209465 -0.186870
C7 6 -2.859026 0.000400 -0.365409
C8 6 -2.182253 1.210010 -0.185958
C9 6 -0.830765 1.209617 0.166767
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.5373
N1 C3 2.5271
N1 H10 1.0274
N1 H11 1.0273
N1 H12 1.0274
N1 H13 2.1166
N1 H14 2.1166
N1 H15 2.7574
N1 H16 2.7574
C2 C3 1.5294
C2 C4 2.4936
C2 H10 2.1346
C2 H11 2.1456
C2 H12 2.1346
C2 H13 1.0924
C2 H14 1.0924
C2 H15 2.1631
C2 H16 2.1631
C3 C4 1.5191
C3 C5 2.5351
C3 C9 2.5351
C3 H10 2.7565
C3 H12 2.7564
C3 H13 2.1904
C3 H14 2.1904
C3 H15 1.0985
C3 H16 1.0985
C3 H17 2.7418
C3 H21 2.7417
C4 C5 1.4020
C4 C6 2.4284
C4 C7 2.8056
C4 C8 2.4284
C4 C9 1.4020
C4 H13 2.7799
C4 H14 2.7800
C4 H15 2.1583
C4 H16 2.1583
C4 H17 2.1640
C4 H21 2.1640
C5 C6 1.3968
C5 C7 2.4206
C5 C8 2.7936
C5 C9 2.4192
C5 H16 2.6802
C5 H17 1.0887
C5 H18 2.1535
C6 C7 1.3976
C6 C8 2.4195
C6 C9 2.7936
C6 H17 2.1526
C6 H18 1.0862
C6 H19 2.1572
C7 C8 1.3976
C7 C9 2.4206
C7 H18 2.1586
C7 H19 1.0862
C7 H20 2.1586
C8 C9 1.3968
C8 H19 2.1572
C8 H20 1.0862
C8 H21 2.1526
C9 H15 2.6802
C9 H20 2.1535
C9 H21 1.0887
H10 H11 1.6584
H10 H12 1.6528
H10 H13 2.9846
H10 H14 2.4427
H10 H15 2.5612
H11 H12 1.6584
H11 H13 2.4266
H11 H14 2.4267
H12 H13 2.4428
H12 H14 2.9846
H12 H16 2.5610
H13 H14 1.7792
H13 H16 2.5260
H14 H15 2.5259
H15 H16 1.7719
H15 H21 2.4814
H16 H17 2.4813
H17 H18 2.4721
H18 H19 2.4877
H19 H20 2.4877
H20 H21 2.4721

Piperazine [C4H10N2, symmetry: C2h]

Piperazine, C4H10N2

Symmetry: C2
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d)
Date: Aug 27, 2020
Contributor: Ilia A. Guzei

Electron count : 48
Estimated fragment volume, Å³ : 134

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 0.000614 -0.002052 0.000863
N2 7 -0.000613 0.002052 2.819825
C3 6 1.266330 0.001030 0.738745
C4 6 1.058249 0.695488 2.081941
C5 6 -1.266330 -0.001030 2.081943
C6 6 -1.058249 -0.695488 0.738747
H7 1 0.124618 -0.415909 -0.916595
H8 1 -0.124617 0.415909 3.737282
H9 1 1.647960 -1.017680 0.925423
H10 1 2.014228 0.542032 0.151863
H11 1 1.980414 0.654891 2.668821
H12 1 0.816816 1.756206 1.895263
H13 1 -1.647959 1.017680 1.895265
H14 1 -2.014227 -0.542031 2.668825
H15 1 -0.816815 -1.756205 0.925425
H16 1 -1.980413 -0.654891 0.151866
FEND

FRAG 17
N1 7 0.000614 -0.002052 0.000863
N2 7 -0.000613 0.002052 2.819825
C3 6 1.266330 0.001030 0.738745
C4 6 1.058249 0.695488 2.081941
C5 6 -1.266330 -0.001030 2.081943
C6 6 -1.058249 -0.695488 0.738747
FEND

Optimized distances shorter than 3 Angstroms
N1 N2 2.8190
N1 C3 1.4651
N1 C4 2.4364
N1 C5 2.4364
N1 C6 1.4651
N1 H7 1.0141
N1 H9 2.1448
N1 H10 2.0913
N1 H12 2.7104
N1 H13 2.7104
N1 H15 2.1448
N1 H16 2.0913
N2 C3 2.4364
N2 C4 1.4651
N2 C5 1.4651
N2 C6 2.4364
N2 H8 1.0141
N2 H9 2.7104
N2 H11 2.0913
N2 H12 2.1448
N2 H13 2.1448
N2 H14 2.0913
N2 H15 2.7104
C3 C4 1.5264
C3 C5 2.8668
C3 C6 2.4267
C3 H7 2.0537
C3 H9 1.1037
C3 H10 1.0938
C3 H11 2.1593
C3 H12 2.1495
C3 H15 2.7317
C4 C5 2.4267
C4 C6 2.8668
C4 H8 2.0537
C4 H9 2.1495
C4 H10 2.1593
C4 H11 1.0938
C4 H12 1.1037
C4 H13 2.7317
C5 C6 1.5264
C5 H8 2.0537
C5 H12 2.7317
C5 H13 1.1037
C5 H14 1.0938
C5 H15 2.1495
C5 H16 2.1593
C6 H7 2.0537
C6 H9 2.7317
C6 H13 2.1495
C6 H14 2.1593
C6 H15 1.1037
C6 H16 1.0938
H7 H9 2.4649
H7 H10 2.3727
H7 H15 2.4649
H7 H16 2.3727
H8 H11 2.3727
H8 H12 2.4649
H8 H13 2.4649
H8 H14 2.3727
H9 H10 1.7791
H9 H11 2.4387
H9 H15 2.5730
H10 H11 2.5197
H10 H12 2.4387
H11 H12 1.7791
H12 H13 2.5730
H13 H14 1.7791
H13 H16 2.4387
H14 H15 2.4387
H14 H16 2.5197
H15 H16 1.7791

Piperidine [C5H11N, symmetry: Cs]

Piperidine, C₅H₁₁N

Symmetry: C_S
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Jun 10, 2022
Contributor: Ilia A. Guzei; at the request of Anton Novikov, RUDN

Electron count : 48
Estimated fragment volume, Å³ : 139

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 0.315434 1.378443 0.000000
C2 6 -0.205517 0.751757 -1.218551
C3 6 0.221367 -0.719992 -1.266546
C4 6 -0.236275 -1.462366 0.000000
C5 6 0.221367 -0.719992 1.266546
C6 6 -0.205517 0.751757 1.218551
H7 1 0.111488 2.375118 0.000000
H8 1 0.192137 1.294805 -2.084017
H9 1 -1.312803 0.806493 -1.273141
H10 1 -0.194162 -1.197195 -2.163982
H11 1 1.315917 -0.765617 -1.346557
H12 1 -1.334954 -1.533392 0.000000
H13 1 0.144091 -2.492221 0.000000
H14 1 -0.194162 -1.197195 2.163982
H15 1 1.315917 -0.765617 1.346557
H16 1 -1.312803 0.806493 1.273141
H17 1 0.192137 1.294805 2.084017
FEND

FRAG 17
N1 7 0.315434 1.378443 0.000000
C2 6 -0.205517 0.751757 -1.218551
C3 6 0.221367 -0.719992 -1.266546
C4 6 -0.236275 -1.462366 0.000000
C5 6 0.221367 -0.719992 1.266546
C6 6 -0.205517 0.751757 1.218551
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.4659
N1 C3 2.4528
N1 C4 2.8939
N1 C5 2.4528
N1 C6 1.4659
N1 H7 1.0173
N1 H8 2.0893
N1 H9 2.1446
N1 H11 2.7223
N1 H15 2.7223
N1 H16 2.1446
N1 H17 2.0893
C2 C3 1.5332
C2 C4 2.5275
C2 C5 2.9196
C2 C6 2.4371
C2 H7 2.0544
C2 H8 1.0964
C2 H9 1.1100
C2 H10 2.1662
C2 H11 2.1526
C2 H12 2.8253
C2 H16 2.7272
C3 C4 1.5378
C3 C5 2.5331
C3 C6 2.9196
C3 H8 2.1745
C3 H9 2.1642
C3 H10 1.0981
C3 H11 1.0984
C3 H12 2.1652
C3 H13 2.1797
C3 H15 2.8334
C4 C5 1.5378
C4 C6 2.5275
C4 H9 2.8156
C4 H10 2.1806
C4 H11 2.1698
C4 H12 1.1010
C4 H13 1.0979
C4 H14 2.1806
C4 H15 2.1698
C4 H16 2.8156
C5 C6 1.5332
C5 H11 2.8334
C5 H12 2.1652
C5 H13 2.1797
C5 H14 1.0981
C5 H15 1.0984
C5 H16 2.1642
C5 H17 2.1745
C6 H7 2.0544
C6 H9 2.7272
C6 H12 2.8253
C6 H14 2.1662
C6 H15 2.1526
C6 H16 1.1100
C6 H17 1.0964
H7 H8 2.3488
H7 H9 2.4719
H7 H16 2.4719
H7 H17 2.3488
H8 H9 1.7779
H8 H10 2.5230
H8 H11 2.4601
H9 H10 2.4617
H9 H12 2.6639
H9 H16 2.5463
H10 H11 1.7705
H10 H12 2.4693
H10 H13 2.5445
H11 H13 2.4835
H11 H15 2.6931
H12 H13 1.7626
H12 H14 2.4693
H12 H16 2.6639
H13 H14 2.5445
H13 H15 2.4835
H14 H15 1.7705
H14 H16 2.4617
H14 H17 2.5230
H15 H17 2.4601
H16 H17 1.7779

Pyrazole [C3H4N2, symmetry: Cs]

Pyrazole, C₃H₄N₂

Symmetry: C_S
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d,p)
Date: Apr 27, 2020
Contributor: Ilia A. Guzei

Electron count : 36
Estimated fragment volume, Å³ : 90

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 0.018931 -0.000000 -0.020962
N2 7 0.012836 0.000000 1.326480
C3 6 1.299525 0.000000 1.662028
C4 6 2.138396 0.000000 0.524250
C5 6 1.270269 -0.000000 -0.548101
H6 1 -0.859848 -0.000000 -0.512861
H7 1 1.578337 0.000000 2.705036
H8 1 3.215316 0.000000 0.491069
H9 1 1.441630 -0.000000 -1.612566
FEND

FRAG 17
N1 7 0.018931 -0.000000 -0.020962
N2 7 0.012836 0.000000 1.326480
C3 6 1.299525 0.000000 1.662028
C4 6 2.138396 0.000000 0.524250
C5 6 1.270269 -0.000000 -0.548101
FEND

Optimized distances shorter than 3 Angstroms
N1 N2 1.3475
N1 C3 2.1148
N1 C4 2.1885
N1 C5 1.3578
N1 H6 1.0071
N1 H9 2.1348
N2 C3 1.3297
N2 C4 2.2719
N2 C5 2.2573
N2 H6 2.0359
N2 H7 2.0860
C3 C4 1.4136
C3 C5 2.2103
C3 H7 1.0796
C3 H8 2.2453
C4 C5 1.3797
C4 H7 2.2516
C4 H8 1.0774
C4 H9 2.2475
C5 H6 2.1304
C5 H8 2.2052
C5 H9 1.0782
H6 H9 2.5507
H7 H8 2.7534
H8 H9 2.7516

2-(1H-Pyrazol-3-yl)pyridine [C8H7N3, symmetry: Cs]

2-(1H-Pyrazol-3-yl)pyridine, C₈H₇N₃

Pyrazol-pyridine

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: 6-311++G(2d,p)
Date: June 3, 2016
Contributor: Ilia A. Guzei

Electron count : 76
Estimated fragment volume, Å³ : 189

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 1.089577 -1.187242 0.000180
N2 7 -2.984345 -0.715990 -0.000211
N3 7 -1.703382 -1.111666 -0.000251
C4 6 2.419317 -1.215141 0.000187
C5 6 3.219532 -0.076855 0.000022
C6 6 2.587629 1.159812 -0.000172
C7 6 1.202190 1.204507 -0.000191
C8 6 0.477755 0.005558 -0.000008
C9 6 -0.996420 0.020701 -0.000001
C10 6 -1.858311 1.150392 0.000292
C11 6 -3.129555 0.631460 0.000143
H12 1 2.872682 -2.202589 0.000338
H13 1 4.298933 -0.162381 0.000043
H14 1 3.164302 2.077457 -0.000315
H15 1 0.689216 2.157167 -0.000369
H16 1 -1.597700 2.194787 0.000589
H17 1 -4.097955 1.104477 0.000262
H18 1 -3.708320 -1.415659 -0.000424
FEND

FRAG 17
N1 7 1.089577 -1.187242 0.000180
N2 7 -2.984345 -0.715990 -0.000211
N3 7 -1.703382 -1.111666 -0.000251
C4 6 2.419317 -1.215141 0.000187
C5 6 3.219532 -0.076855 0.000022
C6 6 2.587629 1.159812 -0.000172
C7 6 1.202190 1.204507 -0.000191
C8 6 0.477755 0.005558 -0.000008
C9 6 -0.996420 0.020701 -0.000001
C10 6 -1.858311 1.150392 0.000292
C11 6 -3.129555 0.631460 0.000143
FEND

Optimized distances shorter than 3 Angstroms:
N1 N3 2.7940
N1 C4 1.3300
N1 C5 2.4020
N1 C6 2.7844
N1 C7 2.3944
N1 C8 1.3406
N1 C9 2.4105
N1 H12 2.0519
N2 N3 1.3407
N2 C9 2.1200
N2 C10 2.1798
N2 C11 1.3553
N2 H17 2.1341
N2 H18 1.0068
N3 C8 2.4506
N3 C9 1.3349
N3 C10 2.2674
N3 C11 2.2522
N3 H18 2.0279
C4 C5 1.3914
C4 C6 2.3809
C4 C7 2.7085
C4 C8 2.2934
C4 H12 1.0866
C4 H13 2.1544
C5 C6 1.3888
C5 C7 2.3899
C5 C8 2.7430
C5 H12 2.1538
C5 H13 1.0828
C5 H14 2.1550
C6 C7 1.3862
C6 C8 2.4050
C6 H13 2.1626
C6 H14 1.0838
C6 H15 2.1445
C7 C8 1.4008
C7 C9 2.4971
C7 H14 2.1475
C7 H15 1.0820
C7 H16 2.9699
C8 C9 1.4743
C8 C10 2.6015
C8 H15 2.1620
C9 C10 1.4209
C9 C11 2.2188
C9 H15 2.7214
C9 H16 2.2557
C10 C11 1.3731
C10 H15 2.7392
C10 H16 1.0764
C10 H17 2.2401
C11 H16 2.1887
C11 H17 1.0777
C11 H18 2.1274
H12 H13 2.4893
H13 H14 2.5108
H14 H15 2.4764
H15 H16 2.2872
H16 H17 2.7276
H17 H18 2.5501

Pyrene [C16H10, symmetry: D2h]

Pyrene, C₁₆H₁₀

Symmetry: D_2h
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d,p)
Date: Apr 27, 2020
Contributor: Ilia A. Guzei

Electron count : 106
Estimated fragment volume, Å³ : 274

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.006124 0.000000 0.000336
C2 6 -0.006321 0.000000 1.395715
C3 6 1.195131 -0.000000 2.105360
C4 6 2.428200 -0.000000 1.430660
C5 6 3.687334 -0.000000 2.126866
C6 6 4.871346 -0.000000 1.451197
C7 6 4.912456 -0.000000 0.012993
C8 6 6.120589 -0.000000 -0.705405
C9 6 6.120787 -0.000000 -2.100784
C10 6 4.919335 -0.000000 -2.810429
C11 6 3.686265 0.000000 -2.135729
C12 6 2.427131 0.000000 -2.831935
C13 6 1.243119 0.000000 -2.156266
C14 6 1.202009 0.000000 -0.718062
C15 6 2.437160 0.000000 0.001316
C16 6 3.677305 -0.000000 -0.706385
H17 1 -0.946596 0.000000 -0.544467
H18 1 -0.949691 0.000000 1.934059
H19 1 1.185771 -0.000000 3.192195
H20 1 3.676366 -0.000000 3.213777
H21 1 5.812702 -0.000000 1.994654
H22 1 7.061061 -0.000000 -0.160602
H23 1 7.064156 -0.000000 -2.639128
H24 1 4.928694 0.000000 -3.897264
H25 1 2.438099 0.000000 -3.918846
H26 1 0.301764 0.000000 -2.699723
FEND

FRAG 17
C1 6 -0.006124 0.000000 0.000336
C2 6 -0.006321 0.000000 1.395715
C3 6 1.195131 -0.000000 2.105360
C4 6 2.428200 -0.000000 1.430660
C5 6 3.687334 -0.000000 2.126866
C6 6 4.871346 -0.000000 1.451197
C7 6 4.912456 -0.000000 0.012993
C8 6 6.120589 -0.000000 -0.705405
C9 6 6.120787 -0.000000 -2.100784
C10 6 4.919335 -0.000000 -2.810429
C11 6 3.686265 0.000000 -2.135729
C12 6 2.427131 0.000000 -2.831935
C13 6 1.243119 0.000000 -2.156266
C14 6 1.202009 0.000000 -0.718062
C15 6 2.437160 0.000000 0.001316
C16 6 3.677305 -0.000000 -0.706385
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.3954
C1 C3 2.4237
C1 C4 2.8234
C1 C13 2.4923
C1 C14 1.4056
C1 C15 2.4433
C1 H17 1.0869
C1 H18 2.1517
C1 H26 2.7176
C2 C3 1.3954
C2 C4 2.4348
C2 C14 2.4348
C2 C15 2.8134
C2 H17 2.1560
C2 H18 1.0862
C2 H19 2.1560
C3 C4 1.4056
C3 C5 2.4923
C3 C14 2.8234
C3 C15 2.4433
C3 H18 2.1517
C3 H19 1.0869
C3 H20 2.7176
C4 C5 1.4388
C4 C6 2.4432
C4 C7 2.8603
C4 C14 2.4740
C4 C15 1.4294
C4 C16 2.4753
C4 H19 2.1556
C4 H20 2.1766
C5 C6 1.3632
C5 C7 2.4432
C5 C15 2.4659
C5 C16 2.8333
C5 H19 2.7190
C5 H20 1.0870
C5 H21 2.1295
C6 C7 1.4388
C6 C8 2.4923
C6 C15 2.8333
C6 C16 2.4659
C6 H20 2.1295
C6 H21 1.0870
C6 H22 2.7190
C7 C8 1.4056
C7 C9 2.4348
C7 C10 2.8234
C7 C11 2.4740
C7 C15 2.4753
C7 C16 1.4294
C7 H21 2.1766
C7 H22 2.1556
C8 C9 1.3954
C8 C10 2.4237
C8 C11 2.8234
C8 C16 2.4433
C8 H21 2.7176
C8 H22 1.0869
C8 H23 2.1517
C9 C10 1.3954
C9 C11 2.4348
C9 C16 2.8134
C9 H22 2.1560
C9 H23 1.0862
C9 H24 2.1560
C10 C11 1.4056
C10 C12 2.4923
C10 C16 2.4433
C10 H23 2.1517
C10 H24 1.0869
C10 H25 2.7176
C11 C12 1.4388
C11 C13 2.4432
C11 C14 2.8603
C11 C15 2.4753
C11 C16 1.4294
C11 H24 2.1556
C11 H25 2.1766
C12 C13 1.3632
C12 C14 2.4432
C12 C15 2.8333
C12 C16 2.4659
C12 H24 2.7190
C12 H25 1.0870
C12 H26 2.1295
C13 C14 1.4388
C13 C15 2.4659
C13 C16 2.8333
C13 H17 2.7190
C13 H25 2.1295
C13 H26 1.0870
C14 C15 1.4294
C14 C16 2.4753
C14 H17 2.1556
C14 H26 2.1766
C15 C16 1.4279
H17 H18 2.4785
H17 H26 2.4907
H18 H19 2.4785
H19 H20 2.4907
H20 H21 2.4597
H21 H22 2.4907
H22 H23 2.4785
H23 H24 2.4785
H24 H25 2.4907
H25 H26 2.4597

Pyridine [C5H5N, symmetry: C2v]

Pyridine, C₅H₅N

Pyridine

Symmetry: C_2v
Optimization program: Gaussian 16, Revision C.01
Level of theory: rpbe1pbe/6-311++g(3df,3pd)
Date: Apr 30, 2020
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 109

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 -0.000000 0.000000 0.000000
C2 6 0.000000 0.000000 1.328823
C3 6 1.155064 -0.000000 2.097111
C4 6 2.378785 -0.000000 1.447980
C5 6 2.393345 -0.000000 0.062826
C6 6 1.180371 0.000000 -0.610325
H7 1 -0.975365 0.000000 1.806440
H8 1 1.091367 -0.000000 3.177843
H9 1 3.304256 -0.000000 2.011319
H10 1 3.324085 0.000000 -0.490132
H11 1 1.156647 0.000000 -1.696093
FEND

FRAG 17
N1 7 -0.000000 0.000000 0.000000
C2 6 0.000000 0.000000 1.328823
C3 6 1.155064 -0.000000 2.097111
C4 6 2.378785 -0.000000 1.447980
C5 6 2.393345 -0.000000 0.062826
C6 6 1.180371 0.000000 -0.610325
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.3288
N1 C3 2.3942
N1 C4 2.7848
N1 C5 2.3942
N1 C6 1.3288
N1 H7 2.0529
N1 H11 2.0529
C2 C3 1.3872
C2 C4 2.3818
C2 C5 2.7076
C2 C6 2.2701
C2 H7 1.0860
C2 H8 2.1471
C3 C4 1.3852
C3 C5 2.3815
C3 C6 2.7076
C3 H7 2.1502
C3 H8 1.0826
C3 H9 2.1509
C4 C5 1.3852
C4 C6 2.3818
C4 H8 2.1564
C4 H9 1.0834
C4 H10 2.1564
C5 C6 1.3872
C5 H9 2.1509
C5 H10 1.0826
C5 H11 2.1502
C6 H10 2.1471
C6 H11 1.0860
H7 H8 2.4803
H8 H9 2.5015
H9 H10 2.5015
H10 H11 2.4803

Quinaldine [C10H9N, symmetry: Cs]

Quinaldine, C₁₀H₉N

Quinaldine

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: July 5, 2012
Contributor: Ilia A. Guzei

Electron count : 76
Estimated fragment volume, Å³ : 199

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.004068 0.000000 -0.004296
C2 6 0.005574 0.000000 1.506233
C3 6 1.232737 0.000000 2.232169
C4 6 1.207339 0.000000 3.607130
C5 6 -0.039155 0.000000 4.283401
C6 6 -0.166327 0.000000 5.698669
C7 6 -1.412439 0.000000 6.288002
C8 6 -2.582500 0.000000 5.484768
C9 6 -2.489973 0.000000 4.109117
C10 6 -1.219145 0.000000 3.471863
N11 7 -1.172349 0.000000 2.107931
H12 1 -3.558840 0.000000 5.962949
H13 1 -3.373597 0.000000 3.477428
H14 1 1.019812 0.000000 -0.412179
H15 1 -0.525037 -0.881637 -0.384232
H16 1 -0.525037 0.881637 -0.384232
H17 1 2.175883 0.000000 1.692717
H18 1 2.130847 0.000000 4.182947
H19 1 0.734779 0.000000 6.308715
H20 1 -1.503464 0.000000 7.371135
FEND

FRAG 17
C1 6 0.004068 0.000000 -0.004296
C2 6 0.005574 0.000000 1.506233
C3 6 1.232737 0.000000 2.232169
C4 6 1.207339 0.000000 3.607130
C5 6 -0.039155 0.000000 4.283401
C6 6 -0.166327 0.000000 5.698669
C7 6 -1.412439 0.000000 6.288002
C8 6 -2.582500 0.000000 5.484768
C9 6 -2.489973 0.000000 4.109117
C10 6 -1.219145 0.000000 3.471863
N11 7 -1.172349 0.000000 2.107931
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5105
C1 C3 2.5517
C1 N11 2.4177
C1 H14 1.0946
C1 H15 1.0962
C1 H16 1.0962
C1 H17 2.7562
C2 C3 1.4258
C2 C4 2.4203
C2 C5 2.7775
C2 C10 2.3160
C2 N11 1.3227
C2 H14 2.1700
C2 H15 2.1524
C2 H16 2.1524
C2 H17 2.1783
C3 C4 1.3752
C3 C5 2.4136
C3 C10 2.7475
C3 N11 2.4083
C3 H14 2.6529
C3 H17 1.0865
C3 H18 2.1476
C4 C5 1.4181
C4 C6 2.5023
C4 C10 2.4303
C4 N11 2.8126
C4 H17 2.1455
C4 H18 1.0883
C4 H19 2.7426
C5 C6 1.4210
C5 C7 2.4299
C5 C8 2.8128
C5 C9 2.4570
C5 C10 1.4321
C5 N11 2.4529
C5 H18 2.1723
C5 H19 2.1681
C6 C7 1.3784
C6 C8 2.4256
C6 C9 2.8153
C6 C10 2.4631
C6 H18 2.7522
C6 H19 1.0882
C6 H20 2.1413
C7 C8 1.4192
C7 C9 2.4308
C7 C10 2.8228
C7 H12 2.1709
C7 H19 2.1473
C7 H20 1.0870
C8 C9 1.3788
C8 C10 2.4312
C8 H12 1.0872
C8 H13 2.1576
C8 H20 2.1732
C9 C10 1.4217
C9 N11 2.3960
C9 H12 2.1399
C9 H13 1.0862
C10 N11 1.3647
C10 H13 2.1545
N11 H13 2.5925
N11 H15 2.7216
N11 H16 2.7216
H12 H13 2.4924
H12 H20 2.4915
H14 H15 1.7789
H14 H16 1.7789
H14 H17 2.4015
H15 H16 1.7633
H17 H18 2.4906
H18 H19 2.5432
H19 H20 2.4776

Sulfate anion [(SO4)2-, symmetry: Td]

Sulfate anion, [SO₄]^2-
Sulfate

Symmetry: T_d
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-311+g(3df)
Date: Aug 12, 2020
Contributor: Ilia A. Guzei. Inspired by Bhawna Uprety.

Electron count : 50
Estimated fragment volume, Å³ : 70

Idealized geometry
FRAG 17
S1 16 0.000000 0.000000 0.000000
O2 8 0.866318 0.866318 0.866318
O3 8 -0.866318 -0.866318 0.866318
O4 8 -0.866318 0.866318 -0.866318
O5 8 0.866318 -0.866318 -0.866318
FEND

Optimized distances shorter than 3 Angstroms
S1 O2 1.5005
S1 O3 1.5005
S1 O4 1.5005
S1 O5 1.5005
O2 O3 2.4503
O2 O4 2.4503
O2 O5 2.4503
O3 O4 2.4503
O3 O5 2.4503
O4 O5 2.4503

Tert-butanol [C4H10O, symmetry: Cs] (for tert-bytoxy)

Tert-butanol, C₄H₁₀O

Tertbutanol

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31G(d)
Date: June 3, 2010
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 120

Idealized geometry with and without H atom(s)
FRAG 17
O 4 -2.093378 1.134082 -0.084963
H 2 -2.580515 1.897658 -0.434484
C1 1 -0.743687 1.228240 -0.574859
C2 1 -0.031105 0.005011 0.006551
H2a 2 -0.068101 0.029841 1.100584
H2b 2 1.018000 -0.023514 -0.307118
H2c 2 -0.521512 -0.914280 -0.330047
C3 1 -0.749844 1.180989 -2.110429
H3a 2 -1.244371 0.268331 -2.459037
H3b 2 -1.291804 2.041866 -2.524306
H3c 2 0.267399 1.203528 -2.518582
C4 1 -0.102469 2.528995 -0.067788
H4a 2 0.944026 2.612445 -0.383642
H4b 2 -0.637199 3.404927 -0.458853
H4c 2 -0.139897 2.568139 1.025873
FEND

FRAG 17
O 4 -2.093378 1.134082 -0.084963
C1 1 -0.743687 1.228240 -0.574859
C2 1 -0.031105 0.005011 0.006551
C3 1 -0.749844 1.180989 -2.110429
C4 1 -0.102469 2.528995 -0.067788
FEND

Optimized distances shorter than 3 Angstroms
O H 0.9708
O C1 1.4389
O C2 2.3529
O H2a 2.5936
O H2c 2.5936
O C3 2.4310
O H3a 2.6658
O H3b 2.7234
O C4 2.4310
O H4b 2.7234
O H4c 2.6658
H C1 1.9600
H C3 2.5834
H H3a 2.9221
H H3b 2.4595
H C4 2.5834
H H4b 2.4595
H H4c 2.9221
C1 C2 1.5304
C1 H2a 2.1679
C1 H2b 2.1776
C1 H2c 2.1679
C1 C3 1.5363
C1 H3a 2.1731
C1 H3b 2.1824
C1 H3c 2.1911
C1 C4 1.5363
C1 H4a 2.1911
C1 H4b 2.1824
C1 H4c 2.1731
C2 H2a 1.0949
C2 H2b 1.0954
C2 H2c 1.0949
C2 C3 2.5261
C2 H3a 2.7605
C2 H3c 2.8110
C2 C4 2.5261
C2 H4a 2.8110
C2 H4c 2.7605
H2a H2b 1.7788
H2a H2c 1.7730
H2a C4 2.7590
H2a H4c 2.5404
H2b H2c 1.7788
H2b C3 2.7979
H2b H3c 2.6381
H2b C4 2.7979
H2b H4a 2.6381
H2c C3 2.7590
H2c H3a 2.5404
C3 H3a 1.0950
C3 H3b 1.0982
C3 H3c 1.0963
C3 C4 2.5315
C3 H4a 2.8107
C3 H4b 2.7724
H3a H3b 1.7754
H3a H3c 1.7786
H3b H3c 1.7703
H3b C4 2.7724
H3b H4b 2.5598
H3c C4 2.8107
H3c H4a 2.6459
C4 H4a 1.0963
C4 H4b 1.0982
C4 H4c 1.0950
H4a H4b 1.7703
H4a H4c 1.7786
H4b H4c 1.7754

tert-butyl-C [C4H9—C, symmetry: C3v(Td)]

Tert-butyl-C, C₄H₉—C

Tertbutyl

Symmetry: C_3v (from T_d-symmetric CMe₄)
Optimization program: Gaussian03
Level of theory: b3lyp/6-31G
Date: April 10, 2010
Contributor: Ilia A. Guzei

Electron count : 39
Estimated fragment volume, Å³ : 115

Idealized geometry with and without H atom(s)
FRAG 17
C1 1 -0.407141 0.974363 -1.118774
C2 1 0.000000 0.000000 0.000000
C3 1 0.003599 -1.437498 -0.548078
H1 2 -0.986148 -1.724817 -0.917013
H2 2 0.709765 -1.544978 -1.377560
H3 2 0.289969 -2.157198 0.225413
C4 1 -1.004159 0.103688 1.160912
H4 2 -1.030839 1.116965 1.574215
H5 2 -2.018142 -0.146566 0.833077
H6 2 -0.742026 -0.578947 1.975503
C5 1 1.407702 0.359448 0.505940
H7 2 1.727840 -0.317036 1.304780
H8 2 1.439026 1.378876 0.903492
H9 2 2.147636 0.295184 -0.298193
FEND

FRAG 17
C1 1 -0.407141 0.974363 -1.118774
C2 1 0.000000 0.000000 0.000000
C3 1 0.003599 -1.437498 -0.548078
C4 1 -1.004159 0.103688 1.160912
C5 1 1.407702 0.359448 0.505940
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5384
C1 C3 2.5123
C1 H1 2.7679
C1 H2 2.7679
C1 C4 2.5123
C1 H4 2.7679
C1 H5 2.7679
C1 C5 2.5123
C1 H8 2.7679
C1 H9 2.7679
C2 C3 1.5384
C2 H1 2.1882
C2 H2 2.1882
C2 H3 2.1882
C2 C4 1.5384
C2 H4 2.1882
C2 H5 2.1882
C2 H6 2.1882
C2 C5 1.5384
C2 H7 2.1882
C2 H8 2.1882
C2 H9 2.1882
C3 H1 1.0947
C3 H2 1.0947
C3 H3 1.0947
C3 C4 2.5123
C3 H5 2.7679
C3 H6 2.7679
C3 C5 2.5123
C3 H7 2.7679
C3 H9 2.7679
H1 H2 1.7665
H1 H3 1.7665
H1 C4 2.7679
H1 H5 2.5727
H2 H3 1.7665
H2 C5 2.7679
H2 H9 2.5727
H3 C4 2.7679
H3 H6 2.5727
H3 C5 2.7679
H3 H7 2.5727
C4 H4 1.0947
C4 H5 1.0947
C4 H6 1.0947
C4 C5 2.5123
C4 H7 2.7679
C4 H8 2.7679
H4 H5 1.7665
H4 H6 1.7665
H4 C5 2.7679
H4 H8 2.5727
H5 H6 1.7665
H6 C5 2.7679
H6 H7 2.5727
C5 H7 1.0947
C5 H8 1.0947
C5 H9 1.0947
H7 H8 1.7665
H7 H9 1.7665
H8 H9 1.7665

Tertbutyl-dimethyl-silanol [C5H16OSi, symmetry: Cs]

Tertbutyl-dimethyl-silanol, C₅H₁₆OSi

Tertbutyl-dimethyl-silanol

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(d)
Date: January 25, 2013
Contributor: Ilia A. Guzei

Electron count : 68
Estimated fragment volume, Å³ : 178

Idealized geometry with and without H atom(s)
FRAG 17
Si1 14 0.808291 0.000043 0.060258
O2 8 1.107289 0.000265 1.718422
C3 6 1.576566 -1.533529 -0.725274
C4 6 1.576502 1.533444 -0.725671
C5 6 -1.096773 0.000008 -0.057622
C6 6 -1.540422 -0.000571 -1.535855
C7 6 -1.659341 1.256245 0.641959
C8 6 -1.659372 -1.255654 0.642965
H9 1 2.012036 0.000318 2.036727
H10 1 1.378761 -1.576960 -1.800871
H11 1 2.664344 -1.530561 -0.597502
H12 1 1.193694 -2.453168 -0.274707
H13 1 2.664358 1.530191 -0.598582
H14 1 1.378032 1.576995 -1.801142
H15 1 1.194138 2.453152 -0.274811
H16 1 -1.184803 -0.885609 -2.072927
H17 1 -2.635634 -0.000547 -1.600925
H18 1 -1.184727 0.883997 -2.073652
H19 1 -2.756167 1.247279 0.606985
H20 1 -1.357817 1.299856 1.691619
H21 1 -1.326887 2.179093 0.156714
H22 1 -2.756197 -1.246708 0.607948
H23 1 -1.326914 -2.178909 0.158495
H24 1 -1.357872 -1.298404 1.692666
FEND

FRAG 17
Si1 14 0.808291 0.000043 0.060258
O2 8 1.107289 0.000265 1.718422
C3 6 1.576566 -1.533529 -0.725274
C4 6 1.576502 1.533444 -0.725671
C5 6 -1.096773 0.000008 -0.057622
C6 6 -1.540422 -0.000571 -1.535855
C7 6 -1.659341 1.256245 0.641959
C8 6 -1.659372 -1.255654 0.642965
FEND

Optimized distances shorter than 3 Angstroms
Si1 O2 1.6849
Si1 C3 1.8866
Si1 C4 1.8866
Si1 C5 1.9087
Si1 C6 2.8397
Si1 C7 2.8294
Si1 C8 2.8294
Si1 H9 2.3142
Si1 H10 2.5052
Si1 H11 2.4941
Si1 H12 2.5058
Si1 H13 2.4941
Si1 H14 2.5052
Si1 H15 2.5058
O2 C3 2.9231
O2 C4 2.9231
O2 C5 2.8306
O2 H9 0.9591
O2 H20 2.7868
O2 H24 2.7864
C3 H10 1.0945
C3 H11 1.0953
C3 H12 1.0933
C4 H13 1.0953
C4 H14 1.0945
C4 H15 1.0933
C5 C6 1.5434
C5 C7 1.5440
C5 C8 1.5440
C5 H16 2.2031
C5 H17 2.1794
C5 H18 2.2031
C5 H19 2.1797
C5 H20 2.1949
C5 H21 2.2017
C5 H22 2.1797
C5 H23 2.2017
C5 H24 2.1949
C6 C7 2.5173
C6 C8 2.5173
C6 H16 1.0946
C6 H17 1.0971
C6 H18 1.0946
C6 H19 2.7617
C6 H21 2.7679
C6 H22 2.7617
C6 H23 2.7680
C7 C8 2.5119
C7 H17 2.7501
C7 H18 2.7818
C7 H19 1.0974
C7 H20 1.0930
C7 H21 1.0944
C7 H22 2.7330
C7 H24 2.7787
C8 H16 2.7818
C8 H17 2.7502
C8 H19 2.7329
C8 H20 2.7787
C8 H22 1.0974
C8 H23 1.0944
C8 H24 1.0930
H10 H11 1.7615
H10 H12 1.7695
H10 H16 2.6691
H11 H12 1.7658
H12 H23 2.5722
H13 H14 1.7615
H13 H15 1.7659
H14 H15 1.7695
H14 H18 2.6688
H15 H21 2.5723
H16 H17 1.7638
H16 H18 1.7696
H16 H23 2.5830
H17 H18 1.7638
H17 H19 2.5390
H17 H22 2.5390
H18 H21 2.5830
H19 H20 1.7705
H19 H21 1.7646
H19 H22 2.4940
H20 H21 1.7692
H20 H24 2.5983
H22 H23 1.7646
H22 H24 1.7705
H23 H24 1.7692

Tert-butyl(methoxy)dimethylsilane [C6H18OSi, symmetry: Cs]

Tert-butyl(methoxy)dimethylsilane, C₆H₁₈OSi

Tert-butyl-methoxy-dimethylsilane

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: March 10, 2016
Contributor: Ilia A. Guzei

Electron count : 76
Estimated fragment volume, Å³ : 202

Idealized geometry with and without H atom(s)
FRAG 17
Si1 14 0.061820 -0.580115 -0.000005
O2 8 1.706201 -0.219668 0.000001
C3 6 2.753244 -1.173932 -0.030001
C4 6 -0.378693 -1.558479 1.560378
C5 6 -0.361603 -1.636415 -1.513606
C6 6 -0.792319 1.129823 -0.048105
C7 6 -0.376871 1.955341 1.190239
C8 6 -0.362925 1.891639 -1.322008
C9 6 -2.328188 0.962053 -0.052376
H10 1 2.714483 -1.791607 -0.939115
H11 1 3.705217 -0.632817 -0.021573
H12 1 2.724406 -1.836878 0.847030
H13 1 -1.453696 -1.774939 1.605174
H14 1 0.143854 -2.523631 1.583381
H15 1 -0.108703 -1.014021 2.473175
H16 1 -0.081332 -1.138837 -2.449764
H17 1 0.160890 -2.601348 -1.481863
H18 1 -1.436103 -1.855165 -1.559319
H19 1 0.709077 2.095863 1.234825
H20 1 -0.843589 2.951516 1.155658
H21 1 -0.694774 1.480173 2.127181
H22 1 -0.670552 1.369512 -2.237134
H23 1 -0.829714 2.888157 -1.343133
H24 1 0.723491 2.030021 -1.361610
H25 1 -2.691821 0.447234 0.846368
H26 1 -2.816714 1.947625 -0.080076
H27 1 -2.681973 0.402249 -0.927855
FEND

FRAG 17
Si1 14 0.061820 -0.580115 -0.000005
O2 8 1.706201 -0.219668 0.000001
C3 6 2.753244 -1.173932 -0.030001
C4 6 -0.378693 -1.558479 1.560378
C5 6 -0.361603 -1.636415 -1.513606
C6 6 -0.792319 1.129823 -0.048105
C7 6 -0.376871 1.955341 1.190239
C8 6 -0.362925 1.891639 -1.322008
C9 6 -2.328188 0.962053 -0.052376
FEND

Optimized distances shorter than 3 Angstroms
Si1 O2 1.6834
Si1 C3 2.7563
Si1 C4 1.8937
Si1 C5 1.8937
Si1 C6 1.9120
Si1 C7 2.8351
Si1 C8 2.8351
Si1 C9 2.8448
Si1 H13 2.5102
Si1 H14 2.5082
Si1 H15 2.5167
Si1 H16 2.5167
Si1 H17 2.5082
Si1 H18 2.5102
O2 C3 1.4170
O2 C4 2.9281
O2 C5 2.9281
O2 C6 2.8401
O2 H10 2.0904
O2 H11 2.0414
O2 H12 2.0904
O2 H19 2.8073
O2 H24 2.8073
C3 H10 1.0998
C3 H11 1.0950
C3 H12 1.0998
C4 H13 1.0975
C4 H14 1.0978
C4 H15 1.0966
C5 H16 1.0966
C5 H17 1.0978
C5 H18 1.0975
C6 C7 1.5452
C6 C8 1.5452
C6 C9 1.5450
C6 H19 2.1985
C6 H20 2.1841
C6 H21 2.2055
C6 H22 2.2055
C6 H23 2.1841
C6 H24 2.1985
C6 H25 2.2077
C6 H26 2.1836
C6 H27 2.2077
C7 C8 2.5131
C7 C9 2.5176
C7 H19 1.0959
C7 H20 1.1006
C7 H21 1.0976
C7 H23 2.7374
C7 H24 2.7800
C7 H25 2.7842
C7 H26 2.7507
C8 C9 2.5176
C8 H19 2.7800
C8 H20 2.7374
C8 H22 1.0976
C8 H23 1.1006
C8 H24 1.0959
C8 H26 2.7507
C8 H27 2.7842
C9 H20 2.7607
C9 H21 2.7725
C9 H22 2.7725
C9 H23 2.7607
C9 H25 1.0977
C9 H26 1.1004
C9 H27 1.0977
H10 H11 1.7794
H10 H12 1.7867
H10 H17 2.7333
H11 H12 1.7794
H12 H14 2.7700
H13 H14 1.7644
H13 H15 1.7724
H13 H25 2.6546
H14 H15 1.7704
H15 H21 2.5854
H16 H17 1.7704
H16 H18 1.7724
H16 H22 2.5854
H17 H18 1.7644
H18 H27 2.6546
H19 H20 1.7746
H19 H21 1.7737
H19 H24 2.5973
H20 H21 1.7694
H20 H23 2.4996
H20 H26 2.5354
H21 H25 2.5876
H22 H23 1.7694
H22 H24 1.7737
H22 H27 2.5876
H23 H24 1.7746
H23 H26 2.5354
H25 H26 1.7678
H25 H27 1.7748
H26 H27 1.7678

Tetrabutylammonium [Bu4N+; symmetry: D2d]

Tetrabutylammonium [C₁₆H₃₆N⁺]

Symmetry: D_2d
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d)
Date: March 31, 2022
Contributor: Ilia A. Guzei; at the request of Anna Sinelshchikova

Electron count : 138
Estimated fragment volume, Å³ : 418

Idealized geometry with and without H atom(s)
FRAG 17
N1 7 0.000000 0.000000 0.000000
C2 6 0.000000 1.225214 0.917815
C3 6 0.000000 2.594769 0.246436
C4 6 0.000000 3.707598 1.309436
C5 6 0.000000 5.107047 0.691641
C6 6 1.225214 -0.000000 -0.917815
C7 6 2.594769 -0.000000 -0.246436
C8 6 3.707598 -0.000000 -1.309436
C9 6 5.107047 -0.000000 -0.691641
C10 6 -0.000000 -1.225214 0.917815
C11 6 -0.000000 -2.594769 0.246436
C12 6 -0.000000 -3.707598 1.309436
C13 6 -0.000000 -5.107047 0.691641
C14 6 -1.225214 0.000000 -0.917815
C15 6 -2.594769 0.000000 -0.246436
C16 6 -3.707598 0.000000 -1.309436
C17 6 -5.107047 0.000000 -0.691641
H18 1 0.874868 1.116393 1.557679
H19 1 -0.874868 1.116393 1.557679
H20 1 0.879078 2.719034 -0.392973
H21 1 -0.879078 2.719034 -0.392973
H22 1 -0.876232 3.592956 1.957977
H23 1 0.876232 3.592956 1.957977
H24 1 0.883400 5.271349 0.067971
H25 1 0.000000 5.874641 1.468114
H26 1 -0.883400 5.271349 0.067971
H27 1 1.116393 -0.874868 -1.557679
H28 1 1.116393 0.874868 -1.557679
H29 1 2.719034 -0.879078 0.392973
H30 1 2.719034 0.879078 0.392973
H31 1 3.592956 -0.876232 -1.957977
H32 1 3.592956 0.876232 -1.957977
H33 1 5.874641 -0.000000 -1.468114
H34 1 5.271349 -0.883400 -0.067971
H35 1 5.271349 0.883400 -0.067971
H36 1 0.874868 -1.116393 1.557679
H37 1 -0.874868 -1.116393 1.557679
H38 1 -0.879078 -2.719034 -0.392973
H39 1 0.879078 -2.719034 -0.392973
H40 1 0.876232 -3.592956 1.957977
H41 1 -0.876232 -3.592956 1.957977
H42 1 -0.883400 -5.271349 0.067971
H43 1 -0.000000 -5.874641 1.468114
H44 1 0.883400 -5.271349 0.067971
H45 1 -1.116393 -0.874868 -1.557679
H46 1 -1.116393 0.874868 -1.557679
H47 1 -2.719034 -0.879078 0.392973
H48 1 -2.719034 0.879078 0.392973
H49 1 -3.592956 -0.876232 -1.957977
H50 1 -3.592956 0.876232 -1.957977
H51 1 -5.271349 -0.883400 -0.067971
H52 1 -5.874641 0.000000 -1.468114
H53 1 -5.271349 0.883400 -0.067971
FEND

FRAG 17
N1 7 0.000000 0.000000 0.000000
C2 6 0.000000 1.225214 0.917815
C3 6 0.000000 2.594769 0.246436
C4 6 0.000000 3.707598 1.309436
C5 6 0.000000 5.107047 0.691641
C6 6 1.225214 -0.000000 -0.917815
C7 6 2.594769 -0.000000 -0.246436
C8 6 3.707598 -0.000000 -1.309436
C9 6 5.107047 -0.000000 -0.691641
C10 6 -0.000000 -1.225214 0.917815
C11 6 -0.000000 -2.594769 0.246436
C12 6 -0.000000 -3.707598 1.309436
C13 6 -0.000000 -5.107047 0.691641
C14 6 -1.225214 0.000000 -0.917815
C15 6 -2.594769 0.000000 -0.246436
C16 6 -3.707598 0.000000 -1.309436
C17 6 -5.107047 0.000000 -0.691641
FEND

Optimized distances shorter than 3 Angstroms
N1 C2 1.5309
N1 C3 2.6064
N1 C6 1.5309
N1 C7 2.6064
N1 C10 1.5309
N1 C11 2.6064
N1 C14 1.5309
N1 C15 2.6064
N1 H18 2.1067
N1 H19 2.1067
N1 H20 2.8845
N1 H21 2.8845
N1 H27 2.1067
N1 H28 2.1067
N1 H29 2.8845
N1 H30 2.8845
N1 H36 2.1067
N1 H37 2.1067
N1 H38 2.8845
N1 H39 2.8845
N1 H45 2.1067
N1 H46 2.1067
N1 H47 2.8845
N1 H48 2.8845
C2 C3 1.5253
C2 C4 2.5131
C2 C6 2.5242
C2 C10 2.4504
C2 C14 2.5242
C2 H18 1.0893
C2 H19 1.0893
C2 H20 2.1731
C2 H21 2.1731
C2 H22 2.7306
C2 H23 2.7306
C2 H28 2.7381
C2 H30 2.7908
C2 H36 2.5803
C2 H37 2.5803
C2 H46 2.7381
C2 H48 2.7908
C3 C4 1.5389
C3 C5 2.5514
C3 H18 2.1611
C3 H19 2.1611
C3 H20 1.0941
C3 H21 1.0941
C3 H22 2.1665
C3 H23 2.1665
C3 H24 2.8242
C3 H26 2.8242
C3 H28 2.7312
C3 H46 2.7312
C4 C5 1.5297
C4 H18 2.7462
C4 H19 2.7462
C4 H20 2.1560
C4 H21 2.1560
C4 H22 1.0961
C4 H23 1.0961
C4 H24 2.1833
C4 H25 2.1728
C4 H26 2.1833
C5 H20 2.7662
C5 H21 2.7662
C5 H22 2.1596
C5 H23 2.1596
C5 H24 1.0938
C5 H25 1.0918
C5 H26 1.0938
C6 C7 1.5253
C6 C8 2.5131
C6 C10 2.5242
C6 C14 2.4504
C6 H18 2.7381
C6 H20 2.7908
C6 H27 1.0893
C6 H28 1.0893
C6 H29 2.1731
C6 H30 2.1731
C6 H31 2.7306
C6 H32 2.7306
C6 H36 2.7381
C6 H39 2.7908
C6 H45 2.5803
C6 H46 2.5803
C7 C8 1.5389
C7 C9 2.5514
C7 H18 2.7312
C7 H27 2.1611
C7 H28 2.1611
C7 H29 1.0941
C7 H30 1.0941
C7 H31 2.1665
C7 H32 2.1665
C7 H34 2.8242
C7 H35 2.8242
C7 H36 2.7312
C8 C9 1.5297
C8 H27 2.7462
C8 H28 2.7462
C8 H29 2.1560
C8 H30 2.1560
C8 H31 1.0961
C8 H32 1.0961
C8 H33 2.1728
C8 H34 2.1833
C8 H35 2.1833
C9 H29 2.7662
C9 H30 2.7662
C9 H31 2.1596
C9 H32 2.1596
C9 H33 1.0918
C9 H34 1.0938
C9 H35 1.0938
C10 C11 1.5253
C10 C12 2.5131
C10 C14 2.5242
C10 H18 2.5803
C10 H19 2.5803
C10 H27 2.7381
C10 H29 2.7908
C10 H36 1.0893
C10 H37 1.0893
C10 H38 2.1731
C10 H39 2.1731
C10 H40 2.7306
C10 H41 2.7306
C10 H45 2.7381
C10 H47 2.7908
C11 C12 1.5389
C11 C13 2.5514
C11 H27 2.7312
C11 H36 2.1611
C11 H37 2.1611
C11 H38 1.0941
C11 H39 1.0941
C11 H40 2.1665
C11 H41 2.1665
C11 H42 2.8242
C11 H44 2.8242
C11 H45 2.7312
C12 C13 1.5297
C12 H36 2.7462
C12 H37 2.7462
C12 H38 2.1560
C12 H39 2.1560
C12 H40 1.0961
C12 H41 1.0961
C12 H42 2.1833
C12 H43 2.1728
C12 H44 2.1833
C13 H38 2.7662
C13 H39 2.7662
C13 H40 2.1596
C13 H41 2.1596
C13 H42 1.0938
C13 H43 1.0918
C13 H44 1.0938
C14 C15 1.5253
C14 C16 2.5131
C14 H19 2.7381
C14 H21 2.7908
C14 H27 2.5803
C14 H28 2.5803
C14 H37 2.7381
C14 H38 2.7908
C14 H45 1.0893
C14 H46 1.0893
C14 H47 2.1731
C14 H48 2.1731
C14 H49 2.7306
C14 H50 2.7306
C15 C16 1.5389
C15 C17 2.5514
C15 H19 2.7312
C15 H37 2.7312
C15 H45 2.1611
C15 H46 2.1611
C15 H47 1.0941
C15 H48 1.0941
C15 H49 2.1665
C15 H50 2.1665
C15 H51 2.8242
C15 H53 2.8242
C16 C17 1.5297
C16 H45 2.7462
C16 H46 2.7462
C16 H47 2.1560
C16 H48 2.1560
C16 H49 1.0961
C16 H50 1.0961
C16 H51 2.1833
C16 H52 2.1728
C16 H53 2.1833
C17 H47 2.7662
C17 H48 2.7662
C17 H49 2.1596
C17 H50 2.1596
C17 H51 1.0938
C17 H52 1.0918
C17 H53 1.0938
H18 H19 1.7497
H18 H20 2.5246
H18 H23 2.5087
H18 H29 2.9562
H18 H30 2.1940
H18 H36 2.2328
H18 H37 2.8367
H19 H21 2.5246
H19 H22 2.5087
H19 H36 2.8367
H19 H37 2.2328
H19 H47 2.9562
H19 H48 2.1940
H20 H21 1.7582
H20 H23 2.5081
H20 H24 2.5936
H20 H28 2.1940
H20 H30 2.7182
H20 H46 2.9562
H21 H22 2.5081
H21 H26 2.5936
H21 H28 2.9562
H21 H46 2.1940
H21 H48 2.7182
H22 H23 1.7525
H22 H25 2.4928
H22 H26 2.5277
H23 H24 2.5277
H23 H25 2.4928
H24 H25 1.7620
H24 H26 1.7668
H25 H26 1.7620
H27 H28 1.7497
H27 H29 2.5246
H27 H31 2.5087
H27 H38 2.9562
H27 H39 2.1940
H27 H45 2.2328
H27 H46 2.8367
H28 H30 2.5246
H28 H32 2.5087
H28 H45 2.8367
H28 H46 2.2328
H29 H30 1.7582
H29 H31 2.5081
H29 H34 2.5936
H29 H36 2.1940
H29 H39 2.7182
H30 H32 2.5081
H30 H35 2.5936
H30 H36 2.9562
H31 H32 1.7525
H31 H33 2.4928
H31 H34 2.5277
H32 H33 2.4928
H32 H35 2.5277
H33 H34 1.7620
H33 H35 1.7620
H34 H35 1.7668
H36 H37 1.7497
H36 H39 2.5246
H36 H40 2.5087
H37 H38 2.5246
H37 H41 2.5087
H37 H47 2.1940
H37 H48 2.9562
H38 H39 1.7582
H38 H41 2.5081
H38 H42 2.5936
H38 H45 2.1940
H38 H47 2.7182
H39 H40 2.5081
H39 H44 2.5936
H39 H45 2.9562
H40 H41 1.7525
H40 H43 2.4928
H40 H44 2.5277
H41 H42 2.5277
H41 H43 2.4928
H42 H43 1.7620
H42 H44 1.7668
H43 H44 1.7620
H45 H46 1.7497
H45 H47 2.5246
H45 H49 2.5087
H46 H48 2.5246
H46 H50 2.5087
H47 H48 1.7582
H47 H49 2.5081
H47 H51 2.5936
H48 H50 2.5081
H48 H53 2.5936
H49 H50 1.7525
H49 H51 2.5277
H49 H52 2.4928
H50 H52 2.4928
H50 H53 2.5277
H51 H52 1.7620
H51 H53 1.7668
H52 H53 1.7620

Tetrafluoroborate [BF4-, symmetry: Td]

Tetrafluoroborate, [BF₄]^–

Tetrafluoroborate

Symmetry: T_d
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(3df)
Date: February 26, 2010
Contributor: Ilia A. Guzei

Electron count : 42
Estimated fragment volume, Å³ : 70

Idealized geometry
FRAG 17
B1 5 0.000000 0.000000 0.000000
F1 4 0.809590 0.809590 0.809590
F2 4 -0.809590 0.809590 -0.809590
F3 4 0.809590 -0.809590 -0.809590
F4 4 -0.809590 -0.809590 0.809590
FEND

Optimized distances shorter than 3 Angstroms
B1 F1 1.4023
B1 F2 1.4023
B1 F3 1.4023
B1 F4 1.4023
F1 F2 2.2899
F1 F3 2.2899
F1 F4 2.2899
F2 F3 2.2899
F2 F4 2.2899
F3 F4 2.2899

Alternative representation of the geometry with restraints
The restrained geometry is best approximated with one free variable for the B-F distance used in two DFIX cards. The F…F separations are a function of the B-F bond length for the Td geometry. The theoretically optimized distances are: B-F = 1.402, F…F = 2.290 Å. A search of the CSD shows that the B-F distance averages to 1.36(5) Å.

FVAR 0.1 1.402

DFIX 21.000 0.01 B1 F1 B1 F2 B1 F3 B1 F4
DFIX 21.633 0.02 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4

Tetrahydrofuran [C4H8O, symmetry: Cs, envelope]

Tetrahydrofuran, C₄H₈O

Symmetry: C_S
Optimization program: Gaussian 03, Revision C.02
Level of theory: rb3lyp/6-31+g(d)
Date: May 05, 2023
Contributor: Ilia A. Guzei

Electron count : 40
Estimated fragment volume, Å³ : 110

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 0.002187 -1.205785 -0.292024
C2 6 -1.135616 -0.472064 0.158343
C3 6 -0.780539 1.015068 -0.052725
C4 6 0.774977 1.019919 -0.046734
C5 6 1.138838 -0.467310 0.153854
H6 1 -1.998828 -0.813712 -0.418907
H7 1 -1.206658 1.649284 0.731867
H8 1 -1.165787 1.372105 -1.013212
H9 1 -1.317457 -0.686280 1.225051
H10 1 1.165814 1.390129 -0.999909
H11 1 1.190252 1.648583 0.748072
H12 1 1.329447 -0.686145 1.217999
H13 1 1.999763 -0.801360 -0.431196
FEND

FRAG 17
O1 8 0.002187 -1.205785 -0.292024
C2 6 -1.135616 -0.472064 0.158343
C3 6 -0.780539 1.015068 -0.052725
C4 6 0.774977 1.019919 -0.046734
C5 6 1.138838 -0.467310 0.153854
FEND

Possible DFIX commands
DFIX 1.427 0.007 O1 C2 O1 C5
DFIX 1.548 0.008 C2 C3 C4 C5 C3 C4
DFIX 2.275 0.011 C2 C5
DFIX 2.368 0.012 O1 C3 O1 C4
DFIX 2.433 0.012 C2 C4 C3 C5

Optimized distances shorter than 3 Angstroms
O1 C2 1.4268
O1 C3 2.3669
O1 C4 2.3688
O1 C5 1.4269
O1 H6 2.0430
O1 H8 2.9206
O1 H9 2.0767
O1 H10 2.9315
O1 H12 2.0765
O1 H13 2.0429
C2 C3 1.5434
C2 C4 2.4328
C2 C5 2.2745
C2 H6 1.0932
C2 H7 2.1987
C2 H8 2.1850
C2 H9 1.1031
C2 H12 2.6917
C3 C4 1.5555
C3 C5 2.4340
C3 H6 2.2277
C3 H7 1.0952
C3 H8 1.0947
C3 H9 2.1944
C3 H10 2.1968
C3 H11 2.2196
C3 H12 2.9935
C4 C5 1.5442
C4 H7 2.2202
C4 H8 2.1965
C4 H9 2.9844
C4 H10 1.0947
C4 H11 1.0952
C4 H12 2.1949
C4 H13 2.2282
C5 H9 2.6886
C5 H10 2.1868
C5 H11 2.1983
C5 H12 1.1030
C5 H13 1.0932
H6 H7 2.8316
H6 H8 2.4135
H6 H9 1.7841
H7 H8 1.7674
H7 H9 2.3896
H7 H10 2.9487
H7 H11 2.3970
H8 H10 2.3317
H8 H11 2.9546
H9 H12 2.6469
H10 H11 1.7672
H10 H13 2.4128
H11 H12 2.3856
H11 H13 2.8369
H12 H13 1.7839

Tetrahydrofuran [C4H8O, symmetry: C2, twisted]

Tetrahydrofuran, C₄H₈O

Tetrahydrofuran

Symmetry: C₂, twisted conformation
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: Feb 18, 2021
Contributor: Ilia A. Guzei

Electron count : 40
Estimated fragment volume, Å³ : 110

Idealized geometry with and without H atom(s)
FRAG 17
O1 8 0.038799 0.012292 0.031705
C2 6 -0.013009 -0.069613 1.465265
C3 6 1.430425 0.094134 1.956974
C4 6 2.030239 1.002199 0.870891
C5 6 1.327731 0.486115 -0.390946
H6 1 -0.659313 0.735177 1.846359
H7 1 -0.460628 -1.031097 1.740620
H8 1 1.488456 0.522737 2.963004
H9 1 1.943712 -0.875487 1.970257
H10 1 1.762377 2.049571 1.058155
H11 1 3.121342 0.937640 0.803869
H12 1 1.883612 -0.347321 -0.845929
H13 1 1.178988 1.258672 -1.153616
FEND

FRAG 17
O1 8 0.038799 0.012292 0.031705
C2 6 -0.013009 -0.069613 1.465265
C3 6 1.430425 0.094134 1.956974
C4 6 2.030239 1.002199 0.870891
C5 6 1.327731 0.486115 -0.390946
FEND

Optimized distances shorter than 3 Angstroms
O1 C2 1.4368
O1 C3 2.3770
O1 C4 2.3770
O1 C5 1.4368
O1 H6 2.0743
O1 H7 2.0636
O1 H9 2.8592
O1 H10 2.8592
O1 H12 2.0743
O1 H13 2.0636
C2 C3 1.5337
C2 C4 2.3826
C2 C5 2.3563
C2 H6 1.1003
C2 H7 1.0957
C2 H8 2.2019
C2 H9 2.1756
C2 H10 2.7944
C3 C4 1.5375
C3 C5 2.3826
C3 H6 2.1886
C3 H7 2.2111
C3 H8 1.0951
C3 H9 1.0972
C3 H10 2.1776
C3 H11 2.2137
C3 H12 2.8734
C4 C5 1.5337
C4 H6 2.8734
C4 H8 2.2137
C4 H9 2.1776
C4 H10 1.0972
C4 H11 1.0951
C4 H12 2.1886
C4 H13 2.2111
C5 H9 2.7944
C5 H10 2.1756
C5 H11 2.2019
C5 H12 1.1003
C5 H13 1.0957
H6 H7 1.7806
H6 H8 2.4300
H6 H10 2.8659
H7 H8 2.7762
H7 H9 2.4203
H8 H9 1.7742
H8 H10 2.4566
H8 H11 2.7387
H9 H11 2.4566
H9 H12 2.8659
H10 H11 1.7742
H10 H13 2.4203
H11 H12 2.4300
H11 H13 2.7762
H12 H13 1.7806

Tetrahydrothiophene [C4H8S, symmetry: Cs]

Tetrahydrothiophene C₄H₈S

Symmetry: C_S
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-31+g(d)
Date: Feb 23, 2024
Contributor: Ilia A. Guzei at the request of Prof. Rasika Dias, the University of Texas at Arlington

Electron count : 48
Estimated fragment volume, Å<sup>3</sup> : 119.0(5)

Idealized geometry with and without H atom(s)
FRAG 17
S1 16 -1.477521 0.086294 -0.903536
C2 6 -3.106659 0.171427 -0.057337
C3 6 -3.514618 1.659101 -0.050637
C4 6 -2.233477 2.546317 -0.052210
C5 6 -0.984607 1.641044 -0.056856
H6 1 -3.820839 -0.460764 -0.592330
H7 1 -3.001762 -0.219766 0.961564
H8 1 -4.148386 1.869521 0.819635
H9 1 -4.112311 1.875196 -0.942293
H10 1 -2.207190 3.216340 0.815953
H11 1 -2.225766 3.178948 -0.945916
H12 1 -0.656795 1.405341 0.962562
H13 1 -0.140776 2.086944 -0.590778
FEND

FRAG 17
S1 16 -1.477521 0.086294 -0.903536
C2 6 -3.106659 0.171427 -0.057337
C3 6 -3.514618 1.659101 -0.050637
C4 6 -2.233477 2.546317 -0.052210
C5 6 -0.984607 1.641044 -0.056856
FEND

Optimized distances shorter than 3 Angstroms
S1 C2 1.8378
S1 C3 2.7113
S1 C4 2.7107
S1 C5 1.8377
S1 H6 2.4264
S1 H7 2.4281
S1 H12 2.4281
S1 H13 2.4264
C2 C3 1.5426
C2 C4 2.5303
C2 C5 2.5813
C2 H6 1.0936
C2 H7 1.0964
C2 H8 2.1766
C2 H9 2.1673
C2 H12 2.9265
C3 C4 1.5584
C3 C5 2.5301
C3 H6 2.2093
C3 H7 2.1949
C3 H8 1.0970
C3 H9 1.0950
C3 H10 2.2103
C3 H11 2.1846
C4 C5 1.5425
C4 H8 2.2102
C4 H9 2.1846
C4 H10 1.0970
C4 H11 1.0950
C4 H12 2.1949
C4 H13 2.2092
C5 H7 2.9272
C5 H10 2.1767
C5 H11 2.1670
C5 H12 1.0965
C5 H13 1.0936
H6 H7 1.7730
H6 H8 2.7443
H6 H9 2.3799
H7 H8 2.3875
H7 H12 2.8530
H8 H9 1.7623
H8 H10 2.3627
H8 H11 2.9203
H9 H10 2.9188
H9 H11 2.2932
H10 H11 1.7624
H10 H12 2.3885
H10 H13 2.7431
H11 H13 2.3803
H12 H13 1.7731

Thiophene [C4H4S, symmetry: C2v]

Thiophene, C₄H₄S

Symmetry: C_2v
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311++G**
Date: Apr 30, 2020
Contributor: Ilia A. Guzei

Electron count : 44
Estimated fragment volume, Å³ : 90

Idealized geometry with and without H atom(s)
FRAG 17
S1 16 0.002453 0.000000 0.002387
C2 6 0.003349 0.000000 1.735109
C3 6 1.274062 -0.000000 2.236015
C4 6 2.269506 -0.000000 1.213401
C5 6 1.734571 -0.000000 -0.043366
H6 1 -0.930478 0.000000 2.275611
H7 1 1.494436 -0.000000 3.295197
H8 1 3.334237 -0.000000 1.405179
H9 1 2.249735 -0.000000 -0.991406
FEND

FRAG 17
S1 16 0.002453 0.000000 0.002387
C2 6 0.003349 0.000000 1.735109
C3 6 1.274062 -0.000000 2.236015
C4 6 2.269506 -0.000000 1.213401
C5 6 1.734571 -0.000000 -0.043366
FEND

Optimized distances shorter than 3 Angstroms
S1 C2 1.7327
S1 C3 2.5702
S1 C4 2.5702
S1 C5 1.7327
S1 H6 2.4572
S1 H9 2.4572
C2 C3 1.3659
C2 C4 2.3254
C2 C5 2.4820
C2 H6 1.0790
C2 H7 2.1581
C3 C4 1.4271
C3 C5 2.3254
C3 H6 2.2049
C3 H7 1.0819
C3 H8 2.2214
C4 C5 1.3659
C4 H7 2.2214
C4 H8 1.0819
C4 H9 2.2049
C5 H8 2.1581
C5 H9 1.0790
H6 H7 2.6305
H7 H8 2.6376
H8 H9 2.6305

Toluene [C7H8, symmetry: Cs]

Toluene, C₇H₈

Toluene

Symmetry: C_s
Optimization program: Gaussian 16, Revision C.01
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: Apr 27, 2020
Contributor: Ilia A. Guzei

Electron count : 50
Estimated fragment volume, Å³ : 138

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 -0.000226 0.020739 0.021806
C2 6 -0.000115 0.010573 1.521109
C3 6 1.194240 0.006179 2.236341
C4 6 1.198112 -0.033277 3.622591
C5 6 0.000735 -0.067384 4.321629
C6 6 -1.197101 -0.059405 3.622591
C7 6 -1.194091 -0.019874 2.236341
H8 1 -0.889461 0.514055 -0.372865
H9 1 0.878036 0.533335 -0.372865
H10 1 0.010892 -0.998490 -0.374558
H11 1 2.135628 0.036764 1.698020
H12 1 2.140083 -0.033717 4.158230
H13 1 0.001039 -0.095227 5.404519
H14 1 -2.138838 -0.080394 4.158230
H15 1 -2.135921 -0.009833 1.698020
FEND

FRAG 17
C1 6 -0.000226 0.020739 0.021806
C2 6 -0.000115 0.010573 1.521109
C3 6 1.194240 0.006179 2.236341
C4 6 1.198112 -0.033277 3.622591
C5 6 0.000735 -0.067384 4.321629
C6 6 -1.197101 -0.059405 3.622591
C7 6 -1.194091 -0.019874 2.236341
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.4993
C1 C3 2.5162
C1 C7 2.5162
C1 H8 1.0908
C1 H9 1.0908
C1 H10 1.0936
C1 H11 2.7151
C1 H15 2.7151
C2 C3 1.3921
C2 C4 2.4195
C2 C5 2.8016
C2 C6 2.4195
C2 C7 1.3921
C2 H8 2.1521
C2 H9 2.1521
C2 H10 2.1475
C2 H11 2.1432
C2 H15 2.1432
C3 C4 1.3868
C3 C5 2.4038
C3 C6 2.7649
C3 C7 2.3885
C3 H9 2.6806
C3 H11 1.0849
C3 H12 2.1424
C4 C5 1.3869
C4 C6 2.3954
C4 C7 2.7649
C4 H11 2.1419
C4 H12 1.0836
C4 H13 2.1476
C5 C6 1.3869
C5 C7 2.4038
C5 H12 2.1458
C5 H13 1.0832
C5 H14 2.1458
C6 C7 1.3868
C6 H13 2.1476
C6 H14 1.0836
C6 H15 2.1419
C7 H8 2.6806
C7 H14 2.1424
C7 H15 1.0849
H8 H9 1.7676
H8 H10 1.7602
H8 H15 2.4732
H9 H10 1.7602
H9 H11 2.4732
H11 H12 2.4612
H12 H13 2.4764
H13 H14 2.4764
H14 H15 2.4612

Triflate anion [CF3O3S-, symmetry: C3v]

Triflate anion, [CF₃O₃S]^–

Triflate

Symmetry: C_3v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(3df)
Date: March 16, 2010
Contributor: Ilia A. Guzei

Electron count : 74
Estimated fragment volume, Å³ : 112

Idealized geometry
FRAG 17
S1 5 0.000000 0.000000 0.918752
O1 4 0.000000 1.411378 1.228850
O2 4 1.222290 -0.705689 1.228850
O3 4 -1.222290 -0.705689 1.228850
C1 1 0.000000 0.000000 -0.932586
F1 3 0.000000 -1.242102 -1.431157
F2 3 -1.075692 0.621051 -1.431157
F3 3 1.075692 0.621051 -1.431157
FEND

Optimized distances shorter than 3 Angstroms
S1 O1 1.4450
S1 O2 1.4450
S1 O3 1.4450
S1 C1 1.8513
S1 F1 2.6580
S1 F2 2.6580
S1 F3 2.6580
O1 O2 2.4446
O1 O3 2.4446
O1 C1 2.5814
O1 F2 2.9761
O1 F3 2.9761
O2 O3 2.4446
O2 C1 2.5814
O2 F1 2.9761
O2 F3 2.9761
O3 C1 2.5814
O3 F1 2.9761
O3 F2 2.9761
C1 F1 1.3384
C1 F2 1.3384
C1 F3 1.3384
F1 F2 2.1514
F1 F3 2.1514
F2 F3 2.1514

Alternative representation of the geometry with restraints
The following data are based on a CSD search, not the theoretical geometry above. The theoretical geometry is a good match except for the S-C distance. The “theoretical” S-C distance is ~0.04 Å longer.

DFIX 1.433 0.019 S1 O1 S1 O2 S1 O3
DFIX 1.322 0.015 C1 F1 C1 F2 C1 F3
DFIX 1.814 0.017 S1 C1

Trifluoroacetate, [C2F3O2-, symmetry: Cs]

Trifluoroacetate, [C₂F₃O₂]^–

Trifluoroacetate

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(d)
Date: April 9, 2010
Contributor: Ilia A. Guzei

Electron count : 56
Estimated fragment volume, Å³ : 98

Idealized geometry
FRAG 17
C1 1 -0.000016 0.001091 0.002584
C2 1 -0.000010 0.000682 1.580905
O1 3 1.134495 -0.000131 2.073783
O2 3 -1.133990 -0.033841 2.073783
F1 4 1.066642 0.620594 -0.547618
F2 4 0.018846 -1.268196 -0.486016
F3 4 -1.084611 0.588626 -0.547618
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.5783
C1 O1 2.3616
C1 O2 2.3616
C1 F1 1.3507
C1 F2 1.3602
C1 F3 1.3507
C2 O1 1.2369
C2 O2 1.2369
C2 F1 2.4602
C2 F2 2.4254
C2 F3 2.4602
O1 O2 2.2687
O1 F1 2.6947
O2 F3 2.6947
F1 F2 2.1608
F1 F3 2.1515
F2 F3 2.1608

Trifluoroacetic acid [C2H1F3O2, symmetry: Cs]

Trifluoroacetic acid

Trifluoroacetic-acid

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: March 10, 2014
Contributor: Ilia A. Guzei

Electron count : 55
Estimated fragment volume, Å³ : 103

Idealized geometry with and without H atom(s)
FRAG 17
F1 9 0.206794 0.017882 -0.076820
F2 9 -0.158957 -0.030752 2.071766
F3 9 1.888186 0.052982 1.310344
C4 6 0.626685 0.482727 1.103228
C5 6 0.571892 2.032370 1.126534
O6 8 0.198653 2.699294 0.197891
O7 8 0.995400 2.486086 2.313549
H8 1 0.950730 3.461761 2.301206
FEND

FRAG 17
F1 9 0.206794 0.017882 -0.076820
F2 9 -0.158957 -0.030752 2.071766
F3 9 1.888186 0.052982 1.310344
C4 6 0.626685 0.482727 1.103228
C5 6 0.571892 2.032370 1.126534
O6 8 0.198653 2.699294 0.197891
O7 8 0.995400 2.486086 2.313549
FEND

Optimized distances shorter than 3 Angstroms
F1 F2 2.1800
F1 F3 2.1800
F1 C4 1.3360
F1 C5 2.3748
F1 O6 2.6955
F2 F3 2.1858
F2 C4 1.3487
F2 C5 2.3841
F2 O7 2.7795
F3 C4 1.3487
F3 C5 2.3842
F3 O7 2.7791
C4 C5 1.5508
C4 O6 2.4323
C4 O7 2.3694
C5 O6 1.2027
C5 O7 1.3395
C5 H8 1.8885
O6 O7 2.2707
O6 H8 2.3603
O7 H8 0.9768

Trifluoromethylbenzene [C7H5F3. symmetry: Cs]

Trifluoromethylbenzene

Trifluoromethylbenzene

Symmetry: C_s
Optimization program: Gaussian03
Level of theory: b3lyp/6-311G(d,p)
Date: October 9, 2019
Contributor: Matthew Crawley, University of Buffalo

Electron count : 74
Estimated fragment volume, Å³ : 165

Idealized geometry with and without H atom(s)
FRAG 17
F1 9 -1.981864 1.249934 0.000000
F2 9 -1.946663 -0.634389 1.083373
F3 9 -1.946663 -0.634389 -1.083373
C4 6 -1.451830 0.009031 0.000000
C5 6 0.051960 0.021569 0.000000
C6 6 0.759508 1.221578 0.000000
C7 6 2.152790 1.200675 0.000000
C8 6 2.833872 -0.013310 0.000000
C9 6 2.122173 -1.213007 0.000000
C10 6 0.732346 -1.198347 0.000000
H11 1 0.224616 2.162209 0.000000
H12 1 2.703459 2.134075 0.000000
H13 1 3.917797 -0.026888 0.000000
H14 1 2.650545 -2.159194 0.000000
H15 1 0.175535 -2.127847 0.000000
FEND

FRAG 17
F1 9 -1.981864 1.249934 0.000000
F2 9 -1.946663 -0.634389 1.083373
F3 9 -1.946663 -0.634389 -1.083373
C4 6 -1.451830 0.009031 0.000000
C5 6 0.051960 0.021569 0.000000
C6 6 0.759508 1.221578 0.000000
C7 6 2.152790 1.200675 0.000000
C8 6 2.833872 -0.013310 0.000000
C9 6 2.122173 -1.213007 0.000000
C10 6 0.732346 -1.198347 0.000000
FEND

Optimized distances shorter than 3 Angstroms
F1 F2 2.1738
F1 F3 2.1738
F1 C4 1.3494
F1 C5 2.3760
F1 C6 2.7415
F1 H11 2.3876
F2 F3 2.1667
F2 C4 1.3537
F2 C5 2.3661
F2 C10 2.9443
F2 H15 2.8121
F3 C4 1.3537
F3 C5 2.3661
F3 C10 2.9443
F3 H15 2.8121
C4 C5 1.5038
C4 C6 2.5220
C4 C10 2.4957
C4 H11 2.7289
C4 H15 2.6860
C5 C6 1.3931
C5 C7 2.4091
C5 C8 2.7821
C5 C9 2.4104
C5 C10 1.3968
C5 H11 2.1476
C5 H15 2.1530
C6 C7 1.3934
C6 C8 2.4141
C6 C9 2.7900
C6 C10 2.4201
C6 H11 1.0821
C6 H12 2.1475
C7 C8 1.3920
C7 C9 2.4139
C7 C10 2.7880
C7 H11 2.1546
C7 H12 1.0837
C7 H13 2.1499
C8 C9 1.3949
C8 C10 2.4126
C8 H12 2.1513
C8 H13 1.0840
C8 H14 2.1537
C9 C10 1.3899
C9 H13 2.1520
C9 H14 1.0837
C9 H15 2.1509
C10 H14 2.1454
C10 H15 1.0835
H11 H12 2.4790
H12 H13 2.4788
H13 H14 2.4805
H14 H15 2.4752

NNN-trimethylaniline [C9H14N+, symmetry: Cs]

NNN-trimethylaniline, [C₉H₁₄N]⁺

Trimethylaniline

Symmetry: C_s
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d,p)
Date: Apr 27, 2020
Contributor: Ilia A. Guzei

Electron count : 74
Estimated fragment volume, Å³ : 210

Idealized geometry with and without H atom(s)
FRAG 17
C1 6 0.049277 -0.043054 0.028395
C2 6 0.041260 -0.015433 1.421476
C3 6 1.251898 0.017995 2.111402
C4 6 2.459285 0.032020 1.419873
C5 6 2.454562 0.016177 0.028507
C6 6 1.251774 -0.017237 -0.675038
C7 6 -2.366750 -0.719415 0.035948
C8 6 -1.668569 1.420697 -0.962545
C9 6 -1.152034 -0.718181 -2.068275
N10 7 -1.263799 -0.021416 -0.729677
H11 1 -0.875254 -0.022182 1.993397
H12 1 1.240865 0.032119 3.194280
H13 1 3.396954 0.055776 1.961263
H14 1 3.386898 0.028860 -0.522433
H15 1 1.288927 -0.025457 -1.754704
H16 1 -2.042031 -1.728592 0.280115
H17 1 -3.249454 -0.748663 -0.599668
H18 1 -2.598164 -0.164828 0.939714
H19 1 -2.612158 1.437102 -1.507308
H20 1 -1.777309 1.910388 0.002616
H21 1 -0.887335 1.911296 -1.538869
H22 1 -0.485201 -0.162812 -2.720055
H23 1 -2.143839 -0.747240 -2.514934
H24 1 -0.778000 -1.727422 -1.910080
FEND

FRAG 17
C1 6 0.049277 -0.043054 0.028395
C2 6 0.041260 -0.015433 1.421476
C3 6 1.251898 0.017995 2.111402
C4 6 2.459285 0.032020 1.419873
C5 6 2.454562 0.016177 0.028507
C6 6 1.251774 -0.017237 -0.675038
C7 6 -2.366750 -0.719415 0.035948
C8 6 -1.668569 1.420697 -0.962545
C9 6 -1.152034 -0.718181 -2.068275
N10 7 -1.263799 -0.021416 -0.729677
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.3934
C1 C3 2.4060
C1 C4 2.7839
C1 C5 2.4060
C1 C6 1.3934
C1 C7 2.5089
C1 C8 2.4649
C1 C9 2.5090
C1 N10 1.5163
C1 H11 2.1717
C1 H15 2.1717
C1 H16 2.6978
C1 H18 2.8025
C1 H20 2.6745
C1 H21 2.6745
C1 H22 2.8025
C1 H24 2.6980
C2 C3 1.3938
C2 C4 2.4185
C2 C5 2.7866
C2 C6 2.4209
C2 C7 2.8660
C2 N10 2.5161
C2 H11 1.0803
C2 H12 2.1411
C2 H16 2.9288
C2 H18 2.6872
C3 C4 1.3915
C3 C5 2.4052
C3 C6 2.7867
C3 H11 2.1308
C3 H12 1.0830
C3 H13 2.1506
C4 C5 1.3915
C4 C6 2.4185
C4 H12 2.1525
C4 H13 1.0830
C4 H14 2.1524
C5 C6 1.3938
C5 H13 2.1506
C5 H14 1.0830
C5 H15 2.1308
C6 C9 2.8654
C6 N10 2.5162
C6 H14 2.1411
C6 H15 1.0803
C6 H22 2.6871
C6 H24 2.9275
C7 C8 2.4626
C7 C9 2.4297
C7 N10 1.5132
C7 H11 2.5578
C7 H16 1.0879
C7 H17 1.0881
C7 H18 1.0853
C7 H19 2.6632
C7 H20 2.6953
C7 H23 2.5608
C7 H24 2.7069
C8 C9 2.4626
C8 N10 1.5158
C8 H17 2.7087
C8 H18 2.6451
C8 H19 1.0897
C8 H20 1.0877
C8 H21 1.0877
C8 H22 2.6451
C8 H23 2.7085
C9 N10 1.5132
C9 H15 2.5567
C9 H16 2.7070
C9 H17 2.5606
C9 H19 2.6631
C9 H21 2.6953
C9 H22 1.0853
C9 H23 1.0881
C9 H24 1.0879
N10 H11 2.7507
N10 H15 2.7508
N10 H16 2.1307
N10 H17 2.1186
N10 H18 2.1420
N10 H19 2.1331
N10 H20 2.1288
N10 H21 2.1288
N10 H22 2.1419
N10 H23 2.1186
N10 H24 2.1307
H11 H12 2.4337
H11 H16 2.6849
H11 H18 2.0246
H11 H20 2.9175
H12 H13 2.4839
H13 H14 2.4839
H14 H15 2.4337
H15 H21 2.9213
H15 H22 2.0244
H15 H24 2.6820
H16 H17 1.7867
H16 H18 1.7860
H16 H23 2.9641
H16 H24 2.5288
H17 H18 1.7705
H17 H19 2.4510
H17 H23 2.2115
H17 H24 2.9637
H18 H19 2.9248
H18 H20 2.4204
H19 H20 1.7891
H19 H21 1.7891
H19 H22 2.9248
H19 H23 2.4507
H20 H21 1.7800
H21 H22 2.4205
H22 H23 1.7705
H22 H24 1.7860
H23 H24 1.7867

Triphenylene [C18H12, symmetry: D3h]

Triphenylene [C₁₈H₁₂]

Symmetry: D_3h
Optimization program: Gaussian 03, Revision C.02
Level of theory: b3lyp/6-31+g(d)
Date: May 02, 2022
Contributor: Ilia A. Guzei

Idealized geometry with and without H atom(s)
FRAG 17
FRAG 17
C1 6 0.710906 1.258201 0.000000
C2 6 -0.710906 1.258201 0.000000
C3 6 -1.445087 -0.013438 0.000000
C4 6 -0.734181 -1.244763 0.000000
C5 6 0.734181 -1.244763 0.000000
C6 6 1.445087 -0.013438 0.000000
C7 6 -1.384790 2.501963 0.000000
C8 6 -0.701282 3.706577 0.000000
C9 6 0.701282 3.706577 0.000000
C10 6 1.384790 2.501963 0.000000
C11 6 2.859159 -0.051718 0.000000
C12 6 3.560631 -1.245960 0.000000
C13 6 2.859349 -2.460617 0.000000
C14 6 1.474369 -2.450245 0.000000
C15 6 -1.474369 -2.450245 0.000000
C16 6 -2.859349 -2.460617 0.000000
C17 6 -3.560631 -1.245960 0.000000
C18 6 -2.859159 -0.051718 0.000000
H19 1 -2.467933 2.531257 0.000000
H20 1 -1.252851 4.642990 0.000000
H21 1 1.252851 4.642990 0.000000
H22 1 2.467933 2.531257 0.000000
H23 1 3.426099 0.871664 0.000000
H24 1 4.647373 -1.236494 0.000000
H25 1 3.394522 -3.406496 0.000000
H26 1 0.958166 -3.402921 0.000000
H27 1 -0.958166 -3.402921 0.000000
H28 1 -3.394522 -3.406496 0.000000
H29 1 -4.647373 -1.236494 0.000000
H30 1 -3.426099 0.871664 0.000000
FEND

FRAG 17
C1 6 0.710906 1.258201 0.000000
C2 6 -0.710906 1.258201 0.000000
C3 6 -1.445087 -0.013438 0.000000
C4 6 -0.734181 -1.244763 0.000000
C5 6 0.734181 -1.244763 0.000000
C6 6 1.445087 -0.013438 0.000000
C7 6 -1.384790 2.501963 0.000000
C8 6 -0.701282 3.706577 0.000000
C9 6 0.701282 3.706577 0.000000
C10 6 1.384790 2.501963 0.000000
C11 6 2.859159 -0.051718 0.000000
C12 6 3.560631 -1.245960 0.000000
C13 6 2.859349 -2.460617 0.000000
C14 6 1.474369 -2.450245 0.000000
C15 6 -1.474369 -2.450245 0.000000
C16 6 -2.859349 -2.460617 0.000000
C17 6 -3.560631 -1.245960 0.000000
C18 6 -2.859159 -0.051718 0.000000
FEND

Optimized distances shorter than 3 Angstroms
C1 C2 1.4218
C1 C3 2.5031
C1 C4 2.8902
C1 C5 2.5031
C1 C6 1.4684
C1 C7 2.4370
C1 C8 2.8265
C1 C9 2.4484
C1 C10 1.4146
C1 C11 2.5161
C1 H22 2.1698
C1 H23 2.7426
C2 C3 1.4684
C2 C4 2.5031
C2 C5 2.8902
C2 C6 2.5031
C2 C7 1.4146
C2 C8 2.4484
C2 C9 2.8265
C2 C10 2.4370
C2 C18 2.5161
C2 H19 2.1698
C2 H30 2.7426
C3 C4 1.4218
C3 C5 2.5031
C3 C6 2.8902
C3 C7 2.5161
C3 C15 2.4370
C3 C16 2.8265
C3 C17 2.4484
C3 C18 1.4146
C3 H19 2.7426
C3 H30 2.1697
C4 C5 1.4684
C4 C6 2.5031
C4 C14 2.5161
C4 C15 1.4146
C4 C16 2.4484
C4 C17 2.8265
C4 C18 2.4370
C4 H26 2.7426
C4 H27 2.1698
C5 C6 1.4218
C5 C11 2.4370
C5 C12 2.8265
C5 C13 2.4484
C5 C14 1.4146
C5 C15 2.5161
C5 H26 2.1698
C5 H27 2.7426
C6 C10 2.5161
C6 C11 1.4146
C6 C12 2.4484
C6 C13 2.8265
C6 C14 2.4370
C6 H22 2.7426
C6 H23 2.1697
C7 C8 1.3850
C7 C9 2.4089
C7 C10 2.7696
C7 C18 2.9487
C7 H19 1.0835
C7 H20 2.1451
C7 H30 2.6124
C8 C9 1.4026
C8 C10 2.4089
C8 H19 2.1219
C8 H20 1.0868
C8 H21 2.1669
C9 C10 1.3850
C9 H20 2.1669
C9 H21 1.0868
C9 H22 2.1219
C10 C11 2.9487
C10 H21 2.1451
C10 H22 1.0835
C10 H23 2.6124
C11 C12 1.3850
C11 C13 2.4089
C11 C14 2.7696
C11 H22 2.6124
C11 H23 1.0835
C11 H24 2.1451
C12 C13 1.4026
C12 C14 2.4089
C12 H23 2.1219
C12 H24 1.0868
C12 H25 2.1669
C13 C14 1.3850
C13 H24 2.1669
C13 H25 1.0868
C13 H26 2.1219
C14 C15 2.9487
C14 H25 2.1451
C14 H26 1.0835
C14 H27 2.6124
C15 C16 1.3850
C15 C17 2.4089
C15 C18 2.7696
C15 H26 2.6124
C15 H27 1.0835
C15 H28 2.1451
C16 C17 1.4026
C16 C18 2.4089
C16 H27 2.1219
C16 H28 1.0868
C16 H29 2.1669
C17 C18 1.3850
C17 H28 2.1669
C17 H29 1.0868
C17 H30 2.1219
C18 H19 2.6124
C18 H29 2.1451
C18 H30 1.0835
H19 H20 2.4364
H19 H30 1.9163
H20 H21 2.5057
H21 H22 2.4364
H22 H23 1.9163
H23 H24 2.4364
H24 H25 2.5057
H25 H26 2.4364
H26 H27 1.9163
H27 H28 2.4364
H28 H29 2.5057
H29 H30 2.4364

Water [H2O, C2v]

Water, H₂O

Water

Symmetry: C_2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: March 22, 2007
Contributor: Ilia A. Guzei

Electron count : 10
Estimated fragment volume, Å³ : 24

Idealized geometry
FRAG 17
O1 4 0.0000 0.0000 0.0000
H1 2 0.9584 0.0000 0.0000
H2 2 -0.2392 0.9281 0.0000
FEND

Alternative representation of the geometry with restraints
DFIX 0.9584 0.003 O1 H1 O1 H2
DFIX 1.5151 0.006 H1 H2

2-Acetamido-N-(pyridin-3-yl)cycloheptane-1-carboxamide [C15H21N3O2, symmetry: C1]

Acetate [C2H3O2-, symmetry: Cs]

Acetone [C3H6O, symmetry: Cs*]

Acetonitrile [C2H3N, symmetry: C3v]

Adamantane [C10H16, symmetry: Td]

Ammonium cation [NH4+, symmetry: Td]

(1‐Aminoethylidene)azanium, C2H7N2+

Aniline [C6H7N, symmetry: CS*]

Benzene [C6H6, symmetry: D6h]

Benzoate [C7H5O2-, symmetry: C2v]

Benzoquinone [C6H4O2, symmetry: D2h]

1,3-bis(trifluoromethyl)benzene [C8H4F6, symmetry: C2]

n-Butane [C4H10, symmetry: C2h]

n-Butane [C4H10, symmetry: C2, synclinal]

n-Butanol [C4H10O, symmetry CS]

Chlorobenzene [C6H5Cl, symmetry: C2v]

Chloroform [CHCl3, symmetry: C3v]

6-chloropyridin-2-olate [C5H5ClNO-, Cs]

Cyclohexane, [C6H12, symmetry: D3d]

Cymene [C10H14, symmetry: Cs]

(4r,4ar,8r,8ar,10r,11r)-decahydro-2,8,4,6-(epibutane[1,2,3,4]tetrayl)naphthalene [C14H20, symmetry D3d]

Diaminomethaniminium [CH6N3+, symmetry D3h]

1,4-diazabicyclo[2.2.2]octane [DABCO, C6H12N2, symmetry: D3h]

1,2-Dichlorobenzene [C6H4Cl2, symmetry: C2v]

Dichloroethane - anti [C2H4Cl2, symmetry: C2h]

Dichloroethane - syn [C2H4Cl2, symmetry: C2]

Dichloromethane [CH2Cl2, symmetry: C2v]

Diethyl ether [C4H10O, symmetry: C2v]

Dimethylacetamide [C4H9NO, symmetry: Cs]

Dimethylammonium, [C2H8N+, symmetry: C2v]

Dimethyl carbonate [C3H6O3, symmetry: C2v]

Dimethylfluorene [C15H14, C2v]

N,N-dimethylformamide [DMF, C3H7NO, symmetry: Cs]

Dimethylpyrazolato anion, [C5H7N-, symmetry: C2v]

Dimethylsulfoxide [C2H6OS, symmetry: Cs]

Dimethylthienothiophene [C8H8S2, symmetry: C2h]

Dioxane [C4H8O2, symmetry: C2h]

1,3-Di-tert-butyl-5-methylbenzene [C15H24, symmetry: CS]

Dithiolane [C3H6S2, Cs]

Ethanol [C2H6O, symmetry: Cs]

Ethyl acetate [C4H8O2, symmetry: Cs]

Ethylammonium [C2H8N+, symmetry: Cs]

Fluorobenzene [C6H5F, symmetry: C2v]

Fluorene [C13H10, C2v]

Formamidinium [CH5N2+,C2v]

Formamidinium CH5N2+

Fullerene [C60, symmetry: Ih]

Guanylthiourea [C2H6N4S, symmetry: Cs]

Heptane [C7H16, symmetry: C2v]

Hexachlorobenzene [C6Сl6, symmetry: D6h]

Hexafluoroantimonate [SbF6-, symmetry: Oh] or idealized octahedron

Hexafluorobenzene [C6F6, symmetry: D6h]

Hexafluorophosphate [PF6-, symmetry: Oh] or idealized octahedron

Hexamethylbenzene [C12H18, symmetry: C6h]

Hexane [C6H14, symmetry: C2h]

8-Hydroxyquinoline [C9H7NO, symmetry: Cs]

Hydroquinone [C6H6O2, symmetry: Ci]

Hydronium [H3O+, symmetry: C3v]

Imidazole [C3H4N2, Cs]

1H-Inden-1-ide [C9H7-, C2v]

1H-indole [C8H7N]

Isopropanol [C3H8O]

3-iPr-1H-indole [C11H13N]

3-Me-1H-indole [C9H9N]

Isobutanol [C4H10O, symmetry: Cs]

Methanol [CH4O, symmetry Cs]

1-Methyladamantane [C11H18, symmetry: C3v]

Methylammonium [CNH6, symmetry: C3v]

3-methyl-1H-benzo[d][1,2]oxazine-1,4(3H)-dione [C9H7NO3, Cs]

1-Methyl-1H-imidazol-2-yl)methanol [C5H8N2O, symmetry: Cs]

2-Methyl-8-quinolinol [C10H9NO, symmetry: Cs]

Naphthalene [C10H8, symmetry: D2h]

Nitrate anion [NO3-, symmetry: D3h]

Nitromethane [MeNO2, symmetry: Cs]

Nonan-1-aminium [C9H22N+, symmetry: CS]

Norbornene [C7H10, symmetry: Cs]

Octyl-1-amine [C8H19N, symmetry: CS]

Para-methyl-phenol [C7H8O, symmetry: C1]

Pentafluorophenyl, [C6F5, symmetry: C2v*]

Pentane [C5H12, symmetry: C2v]

Formamidinium CH₅N₂⁺