Molecular Structure Laboratory/Idealized Geometry Database/quinaldine

Quinaldine, C10H9N



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

FRAG command for the INS file, idealized molecular geometry presented with and without H atoms

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

 

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 176
C1  1 0.00407 0.00000 -0.00430 11.00000  0.05
C2  1 0.00557 0.00000  1.50623 11.00000  0.05
C3  1 1.23274 0.00000  2.23217 11.00000  0.05
C4  1 0.00000 0.00000  0.00000 11.00000  0.05
C5  1 0.00000 0.00000  0.00000 11.00000  0.05
C6  1 0.00000 0.00000  0.00000 11.00000  0.05
C7  1 0.00000 0.00000  0.00000 11.00000  0.05
C8  1 0.00000 0.00000  0.00000 11.00000  0.05
C9  1 0.00000 0.00000  0.00000 11.00000  0.05
C10 1 0.00000 0.00000  0.00000 11.00000  0.05
N11 3 0.00000 0.00000  0.00000 11.00000  0.05
H12 2 0.00000 0.00000  0.00000 11.00000 -1.50
H13 2 0.00000 0.00000  0.00000 11.00000 -1.50
H14 2 0.00000 0.00000  0.00000 11.00000 -1.50
H15 2 0.00000 0.00000  0.00000 11.00000 -1.50
H16 2 0.00000 0.00000  0.00000 11.00000 -1.50
H17 2 0.00000 0.00000  0.00000 11.00000 -1.50
H18 2 0.00000 0.00000  0.00000 11.00000 -1.50
H19 2 0.00000 0.00000  0.00000 11.00000 -1.50
H20 2 0.00000 0.00000  0.00000 11.00000 -1.50
AFIX 0

AFIX 176
C1  1 0.00407 0.00000 -0.00430 11.00000 0.05
C2  1 0.00557 0.00000  1.50623 11.00000 0.05
C3  1 1.23274 0.00000  2.23217 11.00000 0.05
C4  1 0.00000 0.00000  0.00000 11.00000 0.05
C5  1 0.00000 0.00000  0.00000 11.00000 0.05
C6  1 0.00000 0.00000  0.00000 11.00000 0.05
C7  1 0.00000 0.00000  0.00000 11.00000 0.05
C8  1 0.00000 0.00000  0.00000 11.00000 0.05
C9  1 0.00000 0.00000  0.00000 11.00000 0.05
C10 1 0.00000 0.00000  0.00000 11.00000 0.05
N11 3 0.00000 0.00000  0.00000 11.00000 0.05
AFIX 0

 

Alternative representation of the geometry with restraints

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

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Created with program DFTtoWeb. Copyright (c) Ilia Guzei 2010.
Fri Jul 13 09:11:39 2012


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