Molecular Structure Laboratory/Idealized Geometry Database/dichloromethane

Dichloromethane, CH2Cl2


Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: June 10, 2008
Contributor: Ilia A. Guzei

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

FRAG 17
CL1  5  -0.806296 -1.466876 -0.570138
CL2  5  -0.806296  1.466876 -0.570138
C1   1  -0.011933  0.000000 -0.008438
H1   2   1.004338  0.000000 -0.387278
H2   2  -0.030350  0.000000  1.075991
FEND

or

FRAG 17
CL1  5  -0.806296 -1.466876 -0.570138
CL2  5  -0.806296  1.466876 -0.570138
C1   1  -0.011933  0.000000 -0.008438
FEND

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

AFIX 173
CL1  5  -0.806296 -1.466876 -0.570138 11.0  0.05
CL2  5  -0.806296  1.466876 -0.570138 11.0  0.05
C1   1  -0.011933  0.000000 -0.008438 11.0  0.05
H1   2   0.000000  0.000000  0.000000 11.0 -1.2
H2   2   0.000000  0.000000  0.000000 11.0 -1.2
AFIX 0

Alternative representation of the geometry with restraints

DFIX 1.7602 0.002 Cl1 C1 Cl2 C1
DFIX 2.9338 0.004 Cl1 Cl2

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