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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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6018 0.0000   -0.4680 -0.3782 0.0000
C2 -1.4564 0.9969 0.0000   -0.7754 -0.6266 -1.4564
H3 0.7095 1.4215 0.0000   -1.1056 -0.8935 0.7095
Cl4 0.3960 -0.4208 1.5328   1.2907 -0.9277 0.3960
Cl5 0.3960 -0.4208 -1.5328   -0.6362 1.4567 0.3960
H6 -2.0900 0.1076 0.0000   -0.0837 -0.0676 -2.0900
H7 -1.6724 1.5928 0.8924   -0.6779 -1.6952 -1.6724
H8 -1.6724 1.5928 -0.8924   -1.7997 -0.3070 -1.6724
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 H6 H7 H8
C1 1.5091 1.0841 1.8847 1.8847 2.1477 2.1390 2.1390
C2 1.5091 2.2071 2.7912 2.7912 1.0919 1.0946 1.0946
H3 1.0841 2.2071 2.4170 2.4170 3.0925 2.5493 2.5493
Cl4 1.8847 2.7912 2.4170 3.0656 2.9680 2.9568 3.7702
Cl5 1.8847 2.7912 2.4170 3.0656 2.9680 3.7702 2.9568
H6 2.1477 1.0919 3.0925 2.9680 2.9680 1.7823 1.7823
H7 2.1390 1.0946 2.5493 2.9568 3.7702 1.7823 1.7849
H8 2.1390 1.0946 2.5493 3.7702 2.9568 1.7823 1.7849
Maximum atom distance is 3.7702Å 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 110.172 C2 C1 Cl5 110.172
Cl4 C1 Cl5 108.841
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 110.291 C1 C2 H7 109.447
C1 C2 H8 109.447 C2 C1 H3 115.698
H3 C1 Cl4 105.827 H3 C1 Cl5 105.827
H6 C2 H7 109.200 H6 C2 H8 109.200
H7 C2 H8 109.236

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