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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/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6589 -0.8357 0.4044   -0.6678 -0.8260 0.4096
C2 -0.4090 -0.0769 -0.3601   0.4099 -0.0839 -0.3575
Cl3 2.3112 -0.3105 -0.0939   -2.3133 -0.2918 -0.1014
H4 0.5618 -0.6705 1.4770   -0.5741 -0.6510 1.4810
H5 0.5807 -1.8986 0.1755   -0.5976 -1.8918 0.1916
Cl6 -1.9987 -0.8690 -0.0153   1.9913 -0.8859 0.0025
Cl7 -0.4524 1.6600 0.0809   0.4661 1.6568 0.0665
H8 -0.2632 -0.1246 -1.4369   0.2686 -0.1411 -1.4344
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5168 1.8039 1.0896 1.0901 2.6907 2.7510 2.1786
C2 1.5168 2.7431 2.1610 2.1413 1.8093 1.7925 1.0876
Cl3 1.8039 2.7431 2.3786 2.3642 4.3466 3.3986 2.9096
H4 1.0896 2.1610 2.3786 1.7896 2.9703 2.8998 3.0773
H5 1.0901 2.1413 2.3642 1.7896 2.7838 3.7067 2.5415
Cl6 2.6907 1.8093 4.3466 2.9703 2.7838 2.9658 2.3636
Cl7 2.7510 1.7925 3.3986 2.8998 3.7067 2.9658 2.3504
H8 2.1786 1.0876 2.9096 3.0773 2.5415 2.3636 2.3504
Maximum atom distance is 4.3466Å 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 107.669 C1 C2 Cl7 112.196
C2 C1 Cl3 111.097 Cl6 C2 Cl7 110.857
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.501 C2 C1 H4 110.954
C2 C1 H5 109.357 Cl3 C1 H4 108.023
Cl3 C1 H5 106.954 H4 C1 H5 110.374
Cl6 C2 H8 106.691 Cl7 C2 H8 106.819

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