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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

B3PW91/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6602 -0.8347 0.3926   -0.6691 -0.8251 0.3979
C2 -0.4132 -0.0767 -0.3599   0.4142 -0.0838 -0.3573
Cl3 2.2994 -0.3050 -0.0908   -2.3014 -0.2864 -0.0983
H4 0.5578 -0.6862 1.4664   -0.5702 -0.6667 1.4706
H5 0.5836 -1.8957 0.1581   -0.6005 -1.8890 0.1743
Cl6 -1.9875 -0.8618 -0.0128   1.9801 -0.8788 0.0050
Cl7 -0.4506 1.6479 0.0809   0.4643 1.6447 0.0666
H8 -0.2654 -0.1265 -1.4357   0.2708 -0.1431 -1.4332
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5144 1.7891 1.0889 1.0892 2.6787 2.7376 2.1682
C2 1.5144 2.7354 2.1564 2.1380 1.7931 1.7804 1.0870
Cl3 1.7891 2.7354 2.3671 2.3528 4.3235 3.3772 2.9015
H4 1.0889 2.1564 2.3671 1.7819 2.9491 2.8956 3.0681
H5 1.0892 2.1380 2.3528 1.7819 2.7764 3.6922 2.5281
Cl6 2.6787 1.7931 4.3235 2.9491 2.7764 2.9444 2.3518
Cl7 2.7376 1.7804 3.3772 2.8956 3.6922 2.9444 2.3416
H8 2.1682 1.0870 2.9015 3.0681 2.5281 2.3518 2.3416
Maximum atom distance is 4.3235Å 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 107.873 C1 C2 Cl7 112.129
C2 C1 Cl3 111.527 Cl6 C2 Cl7 110.963
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.867 C2 C1 H4 110.798
C2 C1 H5 109.313 Cl3 C1 H4 108.196
Cl3 C1 H5 107.137 H4 C1 H5 109.790
Cl6 C2 H8 106.913 Cl7 C2 H8 106.998

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