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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/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6570 -0.8433 0.3913   -0.6658 -0.8338 0.3967
C2 -0.4151 -0.0754 -0.3644   0.4161 -0.0825 -0.3618
Cl3 2.3107 -0.3134 -0.0896   -2.3129 -0.2948 -0.0970
H4 0.5511 -0.6972 1.4735   -0.5635 -0.6779 1.4778
H5 0.5772 -1.9107 0.1490   -0.5940 -1.9042 0.1653
Cl6 -2.0038 -0.8632 -0.0115   1.9965 -0.8801 0.0061
Cl7 -0.4427 1.6616 0.0815   0.4564 1.6585 0.0670
H8 -0.2707 -0.1237 -1.4493   0.2761 -0.1404 -1.4467
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5199 1.8019 1.0971 1.0975 2.6912 2.7531 2.1832
C2 1.5199 2.7500 2.1675 2.1486 1.8081 1.7935 1.0955
Cl3 1.8019 2.7500 2.3847 2.3693 4.3501 3.3928 2.9237
H4 1.0971 2.1675 2.3847 1.7966 2.9598 2.9136 3.0898
H5 1.0975 2.1486 2.3693 1.7966 2.7901 3.7156 2.5430
Cl6 2.6912 1.8081 4.3501 2.9598 2.7901 2.9699 2.3702
Cl7 2.7531 1.7935 3.3928 2.9136 3.7156 2.9699 2.3580
H8 2.1832 1.0955 2.9237 3.0898 2.5430 2.3702 2.3580
Maximum atom distance is 4.3501Å 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 107.615 C1 C2 Cl7 112.119
C2 C1 Cl3 111.473 Cl6 C2 Cl7 111.097
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.154 C2 C1 H4 110.797
C2 C1 H5 109.286 Cl3 C1 H4 108.222
Cl3 C1 H5 107.088 H4 C1 H5 109.895
Cl6 C2 H8 106.853 Cl7 C2 H8 106.913

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