Molecular Structure Laboratory/Idealized Geometry Database/cyclohexane

Cyclohexane


Symmetry: D3d
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: February 25, 2010
Contributor: Ilia A. Guzei

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

FRAG 17
C1 1 -1.258665  0.726690  0.228973
C2 1  0.000000  1.453381 -0.228973
C3 1  1.258665  0.726690  0.228973
C4 1  1.258665 -0.726690 -0.228973
C5 1  0.000000 -1.453381  0.228973
C6 1 -1.258665 -0.726690 -0.228973
FEND

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

AFIX 173
C1  1 -1.258665  0.726690  0.228973 11.0 0.05
C2  1  0.000000  1.453381 -0.228973 11.0 0.05
C3  1  1.258665  0.726690  0.228973 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

REM the two dfix commands are for the 1,2 and 1,3 distances, respectively
DFIX 1.524 C1 C2
DFIX 2.517 C1 C3


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