Molecular Structure Laboratory/Idealized Geometry Database/tertbutyl-C

Tert-butyl-C



Symmetry: C3v
Optimization program: Gaussian03
Level of theory: b3lyp/6-31G
Date: April 10, 2010
Contributor: Ilia A. Guzei

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

REM C-tBu with H atoms
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

REM C-tBu without H atoms
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

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

REM C-tBu with H atoms
AFIX 176
C1 1 -0.407141  0.974363 -1.118774 11.0 0.05
C2 1  0.000000  0.000000  0.000000 11.0 0.05
C3 1  0.003599 -1.437498 -0.548078 11.0 0.05
H1 2  0.000000  0.000000  0.000000 11.0 -1.5
H2 2  0.000000  0.000000  0.000000 11.0 -1.5
H3 2  0.000000  0.000000  0.000000 11.0 -1.5
C4 1 0.000000  0.000000  0.000000 11.0 0.05
H4 2  0.000000  0.000000  0.000000 11.0 -1.5
H5 2  0.000000  0.000000  0.000000 11.0 -1.5
H6 2  0.000000  0.000000  0.000000 11.0 -1.5
C5 1 0.000000  0.000000  0.000000 11.0 0.05
H7 2  0.000000  0.000000  0.000000 11.0 -1.5
H8 2  0.000000  0.000000  0.000000 11.0 -1.5
H9 2  0.000000  0.000000  0.000000 11.0 -1.5
AFIX 0

REM C-tBu without H atoms
AFIX 176
C1 1 -0.407141  0.974363 -1.118774 11.0 0.05
C2 1  0.000000  0.000000  0.000000 11.0 0.05
C3 1  0.003599 -1.437498 -0.548078 11.0 0.05
C4 1 0.000000  0.000000  0.000000 11.0 0.05
C5 1 0.000000  0.000000  0.000000 11.0 0.05
AFIX 0

Alternative representation of the geometry with restraints

N/A

Copyright © 2016 Molecular Structure Laboratory.