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Geometry for CH2ClCCl3 (1,1,1,2-tetrachloroethane) 1A' CS

1910171554
InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 INChIKey=

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2760 0.2779 0.0000   0.3898 0.0000 0.0381
C2 -1.2583 0.3763 0.0000   -0.7293 0.0000 1.0923
Cl3 -2.0872 -1.2113 0.0000   -2.3802 0.0000 0.3980
Cl4 0.8729 1.9916 0.0000   1.9424 0.0000 0.9775
Cl5 0.8729 -0.5601 1.4702   0.3152 1.4702 -0.9880
Cl6 0.8729 -0.5601 -1.4702   0.3152 -1.4702 -0.9880
H7 -1.5697 0.9253 0.9006   -0.6191 0.9006 1.7138
H8 -1.5697 0.9253 -0.9006   -0.6191 -0.9006 1.7138
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 Cl5 Cl6 H7 H8
C1 1.5374 2.7933 1.8147 1.7944 1.7944 2.1533 2.1533
C2 1.5374 1.7909 2.6742 2.7532 2.7532 1.0998 1.0998
Cl3 2.7933 1.7909 4.3612 3.3686 3.3686 2.3757 2.3757
Cl4 1.8147 2.6742 4.3612 2.9449 2.9449 2.8132 2.8132
Cl5 1.7944 2.7532 3.3686 2.9449 2.9403 2.9150 3.7139
Cl6 1.7944 2.7532 3.3686 2.9449 2.9403 3.7139 2.9150
H7 2.1533 1.0998 2.3757 2.8132 2.9150 3.7139 1.8012
H8 2.1533 1.0998 2.3757 2.8132 3.7139 2.9150 1.8012
Maximum atom distance is 4.3612Å between atoms Cl3 and Cl4.
picture of 1,1,1,2-tetrachloroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl3 113.900 C2 C1 Cl4 105.534
C2 C1 Cl5 111.214 C2 C1 Cl6 111.214
Cl4 C1 Cl5 109.366 Cl4 C1 Cl6 109.366
Cl5 C1 Cl6 110.031
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.332 C1 C2 H8 108.332
Cl3 C2 H7 108.147 Cl3 C2 H8 108.147
H7 C2 H8 109.953

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.