Molecular Structure Laboratory/Idealized Geometry Database/1,2-dichlorobenzene

1,2-dichlorobenzene, C6H4Cl2


Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: April 14, 2009
Contributor: Ilia A. Guzei

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

FRAG
Cl1 5 -1.523470 0.000000  2.201659
Cl2 5  1.222433 0.000000  3.838354
C1  1  0.004668 0.000000  1.388157
C2  1  1.211032 0.000000  2.107210
C3  1  2.426801 0.000000  1.418236
C4  1  2.447679 0.000000  0.025008
C5  1  1.247880 0.000000 -0.690132
C6  1  0.032329 0.000000 -0.008988
FEND

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

AFIX 173
Cl1 5 -1.523470 0.000000  2.201659 11.0 0.05
Cl2 5  1.222433 0.000000  3.838354 11.0 0.05
C1  1  0.004668 0.000000  1.388157 11.0 0.05
C2  1  0.000000 0.000000  0.000000 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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