Molecular Structure Laboratory/Idealized Geometry Database/chlorobenzene

Chlorobenzene, C6H5Cl


Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: April 13, 2009
Contributor: Ilia A. Guzei

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

FRAG 17
CL1 3 0.000000  0.000000  2.254410
C1  1 0.000000  0.000000  0.511618
C2  1 0.000000 -1.215734 -0.174314
C3  1 0.000000 -1.207087 -1.570551
C4  1 0.000000  0.000000 -2.272838
C5  1 0.000000  1.207087 -1.570551
C6  1 0.000000  1.215734 -0.174314
FEND

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

AFIX 173
CL1 3 0.000000  0.000000  2.254410 11.0 0.05
C1  1 0.000000  0.000000  0.511618 11.0 0.05
C2  1 0.000000 -1.215734 -0.174314 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
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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