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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 0.2109 0.5054 0.0000   0.2402 0.4447 0.2109
C2 -0.9703 1.4486 0.0000   0.6885 1.2745 -0.9703
H3 1.1744 1.0263 0.0000   0.4878 0.9030 1.1744
Cl4 0.2109 -0.5240 1.4876   1.0598 -1.1681 0.2109
Cl5 0.2109 -0.5240 -1.4876   -1.5579 0.2460 0.2109
H6 -1.9163 0.8900 0.0000   0.4230 0.7831 -1.9163
H7 -0.9366 2.0884 0.8945   1.7796 1.4123 -0.9366
H8 -0.9366 2.0884 -0.8945   0.2056 2.2626 -0.9366
Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 H6 H7 H8
C1 1.5116 1.0952 1.8091 1.8091 2.1617 2.1501 2.1501
C2 1.5116 2.1858 2.7386 2.7386 1.0986 1.1003 1.1003
H3 1.0952 2.1858 2.3547 2.3547 3.0937 2.5267 2.5267
Cl4 1.8091 2.7386 2.3547 2.9753 2.9560 2.9144 3.7170
Cl5 1.8091 2.7386 2.3547 2.9753 2.9560 3.7170 2.9144
H6 2.1617 1.0986 3.0937 2.9560 2.9560 1.7877 1.7877
H7 2.1501 1.1003 2.5267 2.9144 3.7170 1.7877 1.7890
H8 2.1501 1.1003 2.5267 3.7170 2.9144 1.7877 1.7890
Maximum atom distance is 3.7170Å 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 110.798 C2 C1 Cl5 110.798
Cl4 C1 Cl5 110.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 110.832 C1 C2 H7 109.811
C1 C2 H8 109.811 C2 C1 H3 112.993
H3 C1 Cl4 105.703 H3 C1 Cl5 105.703
H6 C2 H7 108.786 H6 C2 H8 108.786
H7 C2 H8 108.774

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