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

MP2/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6553 -0.8390 0.3907   -0.6641 -0.8295 0.3959
C2 -0.4172 -0.0759 -0.3630   0.4181 -0.0830 -0.3603
Cl3 2.2812 -0.3079 -0.0900   -2.2833 -0.2896 -0.0971
H4 0.5406 -0.6873 1.4633   -0.5528 -0.6683 1.4675
H5 0.5693 -1.8987 0.1535   -0.5860 -1.8923 0.1696
Cl6 -1.9826 -0.8459 -0.0117   1.9754 -0.8626 0.0054
Cl7 -0.4328 1.6367 0.0814   0.4463 1.6337 0.0673
H8 -0.2575 -0.1338 -1.4379   0.2627 -0.1501 -1.4354
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5167 1.7767 1.0894 1.0894 2.6684 2.7219 2.1620
C2 1.5167 2.7221 2.1509 2.1360 1.7795 1.7694 1.0883
Cl3 1.7767 2.7221 2.3635 2.3496 4.2983 3.3432 2.8796
H4 1.0894 2.1509 2.3635 1.7844 2.9270 2.8737 3.0595
H5 1.0894 2.1360 2.3496 1.7844 2.7654 3.6754 2.5162
Cl6 2.6684 1.7795 4.2983 2.9270 2.7654 2.9281 2.3488
Cl7 2.7219 1.7694 3.3432 2.8737 3.6754 2.9281 2.3396
H8 2.1620 1.0883 2.8796 3.0595 2.5162 2.3488 2.3396
Maximum atom distance is 4.2983Å 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 107.835 C1 C2 Cl7 111.615
C2 C1 Cl3 111.243 Cl6 C2 Cl7 111.193
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.116 C2 C1 H4 110.165
C2 C1 H5 108.992 Cl3 C1 H4 108.730
Cl3 C1 H5 107.706 H4 C1 H5 109.968
Cl6 C2 H8 107.519 Cl7 C2 H8 107.507

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