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

BLYP/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6159 -0.8754 0.4354   -0.6252 -0.8659 0.4412
C2 -0.3886 -0.0976 -0.3864   0.3895 -0.1047 -0.3836
Cl3 2.3900 -0.3569 -0.0957   -2.3924 -0.3379 -0.1032
H4 0.5372 -0.6611 1.5048   -0.5496 -0.6416 1.5088
H5 0.5560 -1.9474 0.2183   -0.5733 -1.9404 0.2350
Cl6 -2.1068 -0.8670 -0.0183   2.0996 -0.8847 -0.0001
Cl7 -0.4130 1.7299 0.0817   0.4271 1.7271 0.0665
H8 -0.2499 -0.1538 -1.4670   0.2553 -0.1704 -1.4643
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5131 1.9230 1.0935 1.0953 2.7603 2.8233 2.2112
C2 1.5131 2.8057 2.1797 2.1633 1.9183 1.8866 1.0909
Cl3 1.9230 2.8057 2.4671 2.4478 4.5263 3.4989 2.9817
H4 1.0935 2.1797 2.4671 1.8193 3.0583 2.9402 3.1159
H5 1.0953 2.1633 2.4478 1.8193 2.8834 3.8052 2.5898
Cl6 2.7603 1.9183 4.5263 3.0583 2.8834 3.1021 2.4608
Cl7 2.8233 1.8866 3.4989 2.9402 3.8052 3.1021 2.4440
H8 2.2112 1.0909 2.9817 3.1159 2.5898 2.4608 2.4440
Maximum atom distance is 4.5263Å 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 106.515 C1 C2 Cl7 111.825
C2 C1 Cl3 108.897 Cl6 C2 Cl7 109.229
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.285 C2 C1 H4 112.494
C2 C1 H5 111.050 Cl3 C1 H4 106.475
Cl3 C1 H5 105.046 H4 C1 H5 112.438
Cl6 C2 H8 106.454 Cl7 C2 H8 107.296

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