return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

MP2/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6615 -0.8524 0.4415   -0.6708 -0.8423 0.4470
C2 -0.4049 -0.0922 -0.3698   0.4058 -0.0993 -0.3670
Cl3 2.3903 -0.3331 -0.1021   -2.3926 -0.3136 -0.1097
H4 0.5812 -0.6395 1.5131   -0.5935 -0.6194 1.5167
H5 0.5906 -1.9268 0.2352   -0.6083 -1.9192 0.2516
Cl6 -2.0751 -0.8971 -0.0212   2.0673 -0.9150 -0.0028
Cl7 -0.4600 1.7234 0.0805   0.4745 1.7201 0.0654
H8 -0.2489 -0.1487 -1.4513   0.2541 -0.1653 -1.4486
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5406 1.8852 1.0954 1.0963 2.7757 2.8324 2.2151
C2 1.5406 2.8183 2.1948 2.1733 1.8865 1.8713 1.0942
Cl3 1.8852 2.8183 2.4445 2.4274 4.5016 3.5195 2.9697
H4 1.0954 2.1948 2.4445 1.8139 3.0783 2.9529 3.1173
H5 1.0963 2.1733 2.4274 1.8139 2.8692 3.8015 2.5905
Cl6 2.7757 1.8865 4.5016 3.0783 2.8692 3.0799 2.4373
Cl7 2.8324 1.8713 3.5195 2.9529 3.8015 3.0799 2.4280
H8 2.2151 1.0942 2.9697 3.1173 2.5905 2.4373 2.4280
Maximum atom distance is 4.5016Å 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 107.755 C1 C2 Cl7 111.867
C2 C1 Cl3 110.303 Cl6 C2 Cl7 110.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 113.347 C2 C1 H4 111.623
C2 C1 H5 109.863 Cl3 C1 H4 107.201
Cl3 C1 H5 105.955 H4 C1 H5 111.709
Cl6 C2 H8 106.670 Cl7 C2 H8 106.985

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