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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

B3PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2099 0.5065 0.0000   -0.3843 -0.3300 0.2099
C2 -0.9679 1.4501 0.0000   -1.1002 -0.9447 -0.9679
H3 1.1730 1.0240 0.0000   -0.7769 -0.6671 1.1730
Cl4 0.2099 -0.5242 1.4740   1.3580 -0.7767 0.2099
Cl5 0.2099 -0.5242 -1.4740   -0.5625 1.4598 0.2099
H6 -1.9098 0.8897 0.0000   -0.6750 -0.5796 -1.9098
H7 -0.9269 2.0854 0.8943   -0.9995 -2.0371 -0.9269
H8 -0.9269 2.0854 -0.8943   -2.1648 -0.6801 -0.9269
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 H6 H7 H8
C1 1.5092 1.0933 1.7986 1.7986 2.1541 2.1413 2.1413
C2 1.5092 2.1829 2.7309 2.7309 1.0960 1.0978 1.0978
H3 1.0933 2.1829 2.3446 2.3446 3.0857 2.5172 2.5172
Cl4 1.7986 2.7309 2.3446 2.9479 2.9437 2.9049 3.7029
Cl5 1.7986 2.7309 2.3446 2.9479 2.9437 3.7029 2.9049
H6 2.1541 1.0960 3.0857 2.9437 2.9437 1.7876 1.7876
H7 2.1413 1.0978 2.5172 2.9049 3.7029 1.7876 1.7886
H8 2.1413 1.0978 2.5172 3.7029 2.9049 1.7876 1.7886
Maximum atom distance is 3.7029Å 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 110.997 C2 C1 Cl5 110.997
Cl4 C1 Cl5 110.069
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 110.550 C1 C2 H7 109.434
C1 C2 H8 109.434 C2 C1 H3 113.050
H3 C1 Cl4 105.739 H3 C1 Cl5 105.739
H6 C2 H7 109.145 H6 C2 H8 109.145
H7 C2 H8 109.110

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