Molecular Structure Laboratory/Idealized Geometry Database/hexane

Hexane, C6H14



Symmetry: C2h
Optimization program: Gaussian03
Level of theory: pbepbe/6-311++G(3df,3pd)
Date: October 4, 2008
Contributor: Ilia A. Guzei

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

FRAG 17
C1  1 -0.000296  0.000198 -0.000217
C2  1 -0.754150 -1.209370 -0.553670
C3  1 -0.155328 -2.547783 -0.114036
C4  1 -0.901523 -3.766004 -0.661866
C5  1 -0.302701 -5.104417 -0.222232
C6  1 -1.056555 -6.313985 -0.775685
FEND

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

AFIX 173
C1  1 -0.000296  0.000198 -0.000217 11.0 0.05
C2  1 -0.754150 -1.209370 -0.553670 11.0 0.05
C3  1 -0.155328 -2.547783 -0.114036 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
C6  1  0.000000  0.000000  0.000000 11.0 0.05
AFIX 0

Alternative representation of the geometry with restraints

N/A

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