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

MP2/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6559 -0.8401 0.3877   -0.6648 -0.8305 0.3932
C2 -0.4191 -0.0755 -0.3630   0.4200 -0.0828 -0.3603
Cl3 2.2794 -0.3083 -0.0891   -2.2815 -0.2898 -0.0964
H4 0.5373 -0.6921 1.4607   -0.5498 -0.6726 1.4652
H5 0.5669 -1.8992 0.1468   -0.5838 -1.8927 0.1634
Cl6 -1.9822 -0.8443 -0.0110   1.9749 -0.8612 0.0067
Cl7 -0.4305 1.6361 0.0814   0.4441 1.6331 0.0668
H8 -0.2584 -0.1334 -1.4374   0.2637 -0.1502 -1.4348
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5178 1.7736 1.0896 1.0897 2.6681 2.7214 2.1602
C2 1.5178 2.7223 2.1496 2.1348 1.7772 1.7684 1.0879
Cl3 1.7736 2.7223 2.3631 2.3492 4.2959 3.3396 2.8790
H4 1.0896 2.1496 2.3631 1.7845 2.9218 2.8740 3.0568
H5 1.0897 2.1348 2.3492 1.7845 2.7633 3.6738 2.5117
Cl6 2.6681 1.7772 4.2959 2.9218 2.7633 2.9272 2.3477
Cl7 2.7214 1.7684 3.3396 2.8740 3.6738 2.9272 2.3382
H8 2.1602 1.0879 2.8790 3.0568 2.5117 2.3477 2.3382
Maximum atom distance is 4.2959Å 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 107.883 C1 C2 Cl7 111.585
C2 C1 Cl3 111.360 Cl6 C2 Cl7 111.298
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.921 C2 C1 H4 109.967
C2 C1 H5 108.804 Cl3 C1 H4 108.886
Cl3 C1 H5 107.862 H4 C1 H5 109.932
Cl6 C2 H8 107.608 Cl7 C2 H8 107.495

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