Molecular Structure Laboratory/Idealized Geometry Database/dichloroethane-syn

Dichloroethane - syn



Symmetry: C2
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 0.000000 0.000000 0.000000
Cl2 17 3.346266 1.008792 0.000000
C3 6 1.450376 -0.960720 -0.496228
C4 6 2.525015 -0.117359 -1.153319
H5 1 1.099775 -1.709025 -1.212716
H6 1 1.825167 -1.462704 0.397303
H7 1 2.118134 0.491069 -1.962713
H8 1 3.300474 -0.778352 -1.550798
FEND

FRAG 17
Cl1 17 0.000000 0.000000 0.000000
Cl2 17 3.346266 1.008792 0.000000
C3 6 1.450376 -0.960720 -0.496228
C4 6 2.525015 -0.117359 -1.153319
FEND

 

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

AFIX 176
Cl1 5 0.00000 0.00000 0.00000 11.00000 0.05
Cl2 5 3.34627 1.00879 0.00000 11.00000 0.05
C3 1 1.45038 -0.96072 -0.49623 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 0.00000 0.00000 0.00000 11.00000 0.05
Cl2 5 3.34627 1.00879 0.00000 11.00000 0.05
C3 1 1.45038 -0.96072 -0.49623 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 1.8091
Cl1 C4 2.7784
Cl1 H5 2.3666
Cl1 H6 2.3725
Cl1 H7 2.9291
Cl2 C3 2.7784
Cl2 C4 1.8091
Cl2 H6 2.9291
Cl2 H7 2.3725
Cl2 H8 2.3666
C3 C4 1.5159
C3 H5 1.0937
C3 H6 1.0913
C3 H7 2.1689
C3 H8 2.1373
C4 H5 2.1373
C4 H6 2.1689
C4 H7 1.0913
C4 H8 1.0937
H5 H6 1.7830
H5 H7 2.5377
H5 H8 2.4132
H6 H8 2.5377
H7 H8 1.7830

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