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Geometry for CH2ClCHCl2 (1,1,2-trichloroethane) 1A C1

1910171554
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 INChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N

BLYP/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6678 -0.8403 0.4071   -0.6758 -0.8313 0.4124
C2 -0.4125 -0.0759 -0.3630   0.4135 -0.0826 -0.3605
Cl3 2.3458 -0.3141 -0.0940   -2.3477 -0.2974 -0.1008
H4 0.5712 -0.6786 1.4872   -0.5824 -0.6597 1.4913
H5 0.5893 -1.9096 0.1748   -0.6044 -1.9034 0.1909
Cl6 -2.0219 -0.8887 -0.0151   2.0152 -0.9040 0.0020
Cl7 -0.4664 1.6857 0.0810   0.4788 1.6829 0.0666
H8 -0.2683 -0.1234 -1.4472   0.2734 -0.1396 -1.4448
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5311 1.8286 1.0965 1.0971 2.7231 2.7881 2.1973
C2 1.5311 2.7816 2.1804 2.1576 1.8363 1.8175 1.0947
Cl3 1.8286 2.7816 2.4046 2.3882 4.4060 3.4551 2.9497
H4 1.0965 2.1804 2.4046 1.7995 3.0043 2.9400 3.1022
H5 1.0971 2.1576 2.3882 1.7995 2.8101 3.7483 2.5606
Cl6 2.7231 1.8363 4.4060 3.0043 2.8101 3.0094 2.3899
Cl7 2.7881 1.8175 3.4551 2.9400 3.7483 3.0094 2.3764
H8 2.1973 1.0947 2.9497 3.1022 2.5606 2.3899 2.3764
Maximum atom distance is 4.4060Å between atoms Cl3 and Cl6.
picture of 1,1,2-trichloroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 107.586 C1 C2 Cl7 112.452
C2 C1 Cl3 111.468 Cl6 C2 Cl7 110.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.548 C2 C1 H4 111.079
C2 C1 H5 109.248 Cl3 C1 H4 107.960
Cl3 C1 H5 106.748 H4 C1 H5 110.242
Cl6 C2 H8 106.490 Cl7 C2 H8 106.732

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