Molecular Structure Laboratory/Idealized Geometry Database/para-methyl-phenol

Para-methyl-phenol



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

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

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

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

AFIX 176
C1 1 0.00030 -0.02873 0.01536 11.00000 0.05
C2 1 -0.00558 0.00574 1.52765 11.00000 0.05
C3 1 1.19389 -0.06256 2.25670 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
O8 4 0.00000 0.00000 0.00000 11.00000 0.05
H9 2 0.00000 0.00000 0.00000 11.00000 -1.50
H10 2 0.00000 0.00000 0.00000 11.00000 -1.50
H11 2 0.00000 0.00000 0.00000 11.00000 -1.50
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
AFIX 0

AFIX 176
C1 1 0.00030 -0.02873 0.01536 11.00000 0.05
C2 1 -0.00558 0.00574 1.52765 11.00000 0.05
C3 1 1.19389 -0.06256 2.25670 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
O8 4 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 1.5127
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

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