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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

B97D3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6595 -0.8432 0.3977   -0.6683 -0.8336 0.4030
C2 -0.4144 -0.0731 -0.3639   0.4154 -0.0802 -0.3613
Cl3 2.3170 -0.3152 -0.0914   -2.3191 -0.2965 -0.0988
H4 0.5533 -0.6912 1.4765   -0.5656 -0.6719 1.4807
H5 0.5748 -1.9085 0.1576   -0.5916 -1.9019 0.1738
Cl6 -2.0079 -0.8691 -0.0131   2.0005 -0.8861 0.0045
Cl7 -0.4461 1.6679 0.0815   0.4599 1.6648 0.0671
H8 -0.2677 -0.1237 -1.4458   0.2731 -0.1402 -1.4433
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5253 1.8070 1.0946 1.0952 2.6989 2.7619 2.1854
C2 1.5253 2.7556 2.1693 2.1492 1.8155 1.7973 1.0930
Cl3 1.8070 2.7556 2.3896 2.3740 4.3609 3.4055 2.9243
H4 1.0946 2.1693 2.3896 1.7949 2.9682 2.9172 3.0880
H5 1.0952 2.1492 2.3740 1.7949 2.7892 3.7200 2.5429
Cl6 2.6989 1.8155 4.3609 2.9682 2.7892 2.9807 2.3742
Cl7 2.7619 1.7973 3.4055 2.9172 3.7200 2.9807 2.3610
H8 2.1854 1.0930 2.9243 3.0880 2.5429 2.3742 2.3610
Maximum atom distance is 4.3609Å 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 107.462 C1 C2 Cl7 112.194
C2 C1 Cl3 111.292 Cl6 C2 Cl7 111.182
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.109 C2 C1 H4 110.714
C2 C1 H5 109.100 Cl3 C1 H4 108.371
Cl3 C1 H5 107.205 H4 C1 H5 110.094
Cl6 C2 H8 106.788 Cl7 C2 H8 107.011

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