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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

PBEPBE/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6072 -0.8828 0.4200   -0.6164 -0.8735 0.4259
C2 -0.3924 -0.0972 -0.3911   0.3933 -0.1044 -0.3884
Cl3 2.3516 -0.3565 -0.0913   -2.3541 -0.3376 -0.0983
H4 0.5123 -0.6834 1.4944   -0.5246 -0.6643 1.4987
H5 0.5391 -1.9548 0.1895   -0.5565 -1.9482 0.2062
Cl6 -2.0889 -0.8388 -0.0142   2.0817 -0.8565 0.0034
Cl7 -0.3856 1.7055 0.0830   0.3997 1.7029 0.0681
H8 -0.2513 -0.1536 -1.4752   0.2565 -0.1702 -1.4725
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5081 1.8925 1.0969 1.0985 2.7311 2.7926 2.2047
C2 1.5081 2.7725 2.1719 2.1576 1.8894 1.8640 1.0947
Cl3 1.8925 2.7725 2.4504 2.4328 4.4673 3.4314 2.9550
H4 1.0969 2.1719 2.4504 1.8220 3.0110 2.9163 3.1116
H5 1.0985 2.1576 2.4328 1.8220 2.8623 3.7767 2.5768
Cl6 2.7311 1.8894 4.4673 3.0110 2.8623 3.0633 2.4456
Cl7 2.7926 1.8640 3.4314 2.9163 3.7767 3.0633 2.4295
H8 2.2047 1.0947 2.9550 3.1116 2.5768 2.4456 2.4295
Maximum atom distance is 4.4673Å 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 106.459 C1 C2 Cl7 111.382
C2 C1 Cl3 108.711 Cl6 C2 Cl7 109.396
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 114.858 C2 C1 H4 112.010
C2 C1 H5 110.758 Cl3 C1 H4 107.083
Cl3 C1 H5 105.771 H4 C1 H5 112.186
Cl6 C2 H8 107.043 Cl7 C2 H8 107.534

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