Molecular Structure Laboratory/Idealized Geometry Database/tert-butanol

Tert-butanol (or tert-bytoxy)



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

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

REM T

REM #1 The first frag is for the entire tert-butanol
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

REM #2 The second frag is for a hydrogenless tert-butoxy group
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

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

REM #1
AFIX 173
O   4 -2.093378  1.134082 -0.084963 11.0 0.05
H   2  0.000000  0.000000  0.000000 11.0 -1.5
C1  1 -0.743687  1.228240 -0.574859 11.0 0.05
C2  1 -0.031105  0.005011  0.006551 11.0 0.05
H2a 2  0.000000  0.000000  0.000000 11.0 -1.5
H2b 2  0.000000  0.000000  0.000000 11.0 -1.5
H2c 2  0.000000  0.000000  0.000000 11.0 -1.5
C3  1  0.000000  0.000000  0.000000 11.0 0.05
H3a 2  0.000000  0.000000  0.000000 11.0 -1.5
H3b 2  0.000000  0.000000  0.000000 11.0 -1.5
H3c 2  0.000000  0.000000  0.000000 11.0 -1.5
C4  1  0.000000  0.000000  0.000000 11.0 0.05
H4a 2  0.000000  0.000000  0.000000 11.0 -1.5
H4b 2  0.000000  0.000000  0.000000 11.0 -1.5
H4c 2  0.000000  0.000000  0.000000 11.0 -1.5
AFIX 0

REM #2
AFIX 173
O   4 -2.093378  1.134082 -0.084963 11.0 0.05
C1  1 -0.743687  1.228240 -0.574859 11.0 0.05
C2  1 -0.031105  0.005011  0.006551 11.0 0.05
C3  1  0.000000  0.000000  0.000000 11.0 0.05
C4  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.