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

wB97X-D/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6736 -0.8170 0.4060   -0.6823 -0.8072 0.4110
C2 -0.4153 -0.0796 -0.3477   0.4162 -0.0865 -0.3450
Cl3 2.2985 -0.2993 -0.0969   -2.3005 -0.2811 -0.1045
H4 0.5654 -0.6460 1.4738   -0.5775 -0.6265 1.4775
H5 0.5812 -1.8808 0.2049   -0.5978 -1.8737 0.2211
Cl6 -1.9772 -0.8692 -0.0180   1.9699 -0.8858 -0.0002
Cl7 -0.4655 1.6417 0.0790   0.4789 1.6385 0.0647
H8 -0.2446 -0.1394 -1.4175   0.2498 -0.1557 -1.4148
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5158 1.7779 1.0868 1.0866 2.6850 2.7294 2.1511
C2 1.5158 2.7342 2.1449 2.1314 1.7809 1.7741 1.0849
Cl3 1.7779 2.7342 2.3645 2.3540 4.3142 3.3821 2.8700
H4 1.0868 2.1449 2.3645 1.7705 2.9563 2.8709 3.0450
H5 1.0866 2.1314 2.3540 1.7705 2.7601 3.6769 2.5192
Cl6 2.6850 1.7809 4.3142 2.9563 2.7601 2.9325 2.3437
Cl7 2.7294 1.7741 3.3821 2.8709 3.6769 2.9325 2.3368
H8 2.1511 1.0849 2.8700 3.0450 2.5192 2.3437 2.3368
Maximum atom distance is 4.3142Å 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 108.802 C1 C2 Cl7 111.885
C2 C1 Cl3 111.978 Cl6 C2 Cl7 111.151
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.511 C2 C1 H4 109.908
C2 C1 H5 108.854 Cl3 C1 H4 108.851
Cl3 C1 H5 108.088 H4 C1 H5 109.106
Cl6 C2 H8 107.221 Cl7 C2 H8 107.166

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