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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/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6703 -0.8243 0.4044   -0.6791 -0.8146 0.4094
C2 -0.4194 -0.0765 -0.3482   0.4203 -0.0835 -0.3455
Cl3 2.2993 -0.3079 -0.0968   -2.3014 -0.2894 -0.1042
H4 0.5619 -0.6558 1.4830   -0.5740 -0.6365 1.4868
H5 0.5734 -1.8977 0.1979   -0.5903 -1.8908 0.2138
Cl6 -1.9880 -0.8658 -0.0175   1.9807 -0.8826 -0.0000
Cl7 -0.4521 1.6498 0.0796   0.4657 1.6466 0.0656
H8 -0.2484 -0.1347 -1.4297   0.2536 -0.1508 -1.4272
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5209 1.7809 1.0971 1.0974 2.6919 2.7361 2.1642
C2 1.5209 2.7401 2.1568 2.1449 1.7869 1.7788 1.0965
Cl3 1.7809 2.7401 2.3739 2.3650 4.3242 3.3814 2.8806
H4 1.0971 2.1568 2.3739 1.7872 2.9661 2.8833 3.0680
H5 1.0974 2.1449 2.3650 1.7872 2.7699 3.6946 2.5363
Cl6 2.6919 1.7869 4.3242 2.9661 2.7699 2.9490 2.3569
Cl7 2.7361 1.7788 3.3814 2.8833 3.6946 2.9490 2.3460
H8 2.1642 1.0965 2.8806 3.0680 2.5363 2.3569 2.3460
Maximum atom distance is 4.3242Å 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 108.678 C1 C2 Cl7 111.796
C2 C1 Cl3 111.935 Cl6 C2 Cl7 111.593
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.508 C2 C1 H4 109.889
C2 C1 H5 108.936 Cl3 C1 H4 108.820
Cl3 C1 H5 108.148 H4 C1 H5 109.058
Cl6 C2 H8 107.216 Cl7 C2 H8 106.951

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