Molecular Structure Laboratory/Idealized Geometry Database/dichloroethane-anti

Dichloroethane - anti



Symmetry: C2h
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: August 22, 2014
Contributor: Ilia A. Guzei

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

FRAG 17
Cl1 17 -0.032394 0.000000 0.032091
Cl2 17 0.032394 0.000000 4.404988
C3 6 0.588690 0.000000 1.739817
C4 6 -0.588690 0.000000 2.697262
H5 1 1.204427 0.892396 1.857915
H6 1 1.204427 -0.892396 1.857915
H7 1 -1.204427 -0.892396 2.579165
H8 1 -1.204427 0.892396 2.579165
FEND

FRAG 17
Cl1 17 -0.032394 0.000000 0.032091
Cl2 17 0.032394 0.000000 4.404988
C3 6 0.588690 0.000000 1.739817
C4 6 -0.588690 0.000000 2.697262
FEND

 

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

AFIX 176
Cl1 5 -0.03239 0.00000 0.03209 11.00000 0.05
Cl2 5 0.03239 0.00000 4.40499 11.00000 0.05
C3 1 0.58869 0.00000 1.73982 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
H5 2 0.00000 0.00000 0.00000 11.00000 -1.50
H6 2 0.00000 0.00000 0.00000 11.00000 -1.50
H7 2 0.00000 0.00000 0.00000 11.00000 -1.50
H8 2 0.00000 0.00000 0.00000 11.00000 -1.50
AFIX 0

AFIX 176
Cl1 5 -0.03239 0.00000 0.03209 11.00000 0.05
Cl2 5 0.03239 0.00000 4.40499 11.00000 0.05
C3 1 0.58869 0.00000 1.73982 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

 

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
Cl1 C3 1.8172
Cl1 C4 2.7226
Cl1 H5 2.3790
Cl1 H6 2.3790
Cl1 H7 2.9424
Cl1 H8 2.9424
Cl2 C3 2.7226
Cl2 C4 1.8172
Cl2 H5 2.9424
Cl2 H6 2.9424
Cl2 H7 2.3790
Cl2 H8 2.3790
C3 C4 1.5175
C3 H5 1.0906
C3 H6 1.0906
C3 H7 2.1717
C3 H8 2.1717
C4 H5 2.1717
C4 H6 2.1717
C4 H7 1.0906
C4 H8 1.0906
H5 H6 1.7848
H5 H8 2.5145
H6 H7 2.5145
H7 H8 1.7848

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