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Geometry for CH3CHCl2 (Ethane, 1,1-dichloro-) 1A' CS

1910171554
InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 INChIKey=SCYULBFZEHDVBN-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2105 0.5055 0.0000   0.2411 0.4443 0.2105
C2 -0.9694 1.4518 0.0000   0.6925 1.2760 -0.9694
H3 1.1751 1.0231 0.0000   0.4880 0.8992 1.1751
Cl4 0.2105 -0.5247 1.4872   1.0568 -1.1706 0.2105
Cl5 0.2105 -0.5247 -1.4872   -1.5574 0.2482 0.2105
H6 -1.9153 0.8937 0.0000   0.4263 0.7855 -1.9153
H7 -0.9314 2.0900 0.8950   1.7836 1.4100 -0.9314
H8 -0.9314 2.0900 -0.8950   0.2103 2.2638 -0.9314
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 H6 H7 H8
C1 1.5125 1.0947 1.8092 1.8092 2.1609 2.1484 2.1484
C2 1.5125 2.1870 2.7405 2.7405 1.0983 1.0999 1.0999
H3 1.0947 2.1870 2.3533 2.3533 3.0931 2.5253 2.5253
Cl4 1.8092 2.7405 2.3533 2.9743 2.9568 2.9140 3.7169
Cl5 1.8092 2.7405 2.3533 2.9743 2.9568 3.7169 2.9140
H6 2.1609 1.0983 3.0931 2.9568 2.9568 1.7889 1.7889
H7 2.1484 1.0999 2.5253 2.9140 3.7169 1.7889 1.7901
H8 2.1484 1.0999 2.5253 3.7169 2.9140 1.7889 1.7901
Maximum atom distance is 3.7169Å between atoms Cl4 and H8.
picture of Ethane, 1,1-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 Cl4 110.872 C2 C1 Cl5 110.872
Cl4 C1 Cl5 110.575
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 110.727 C1 C2 H7 109.638
C1 C2 H8 109.638 C2 C1 H3 113.053
H3 C1 Cl4 105.619 H3 C1 Cl5 105.619
H6 C2 H7 108.940 H6 C2 H8 108.940
H7 C2 H8 108.924

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