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

MP2/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6589 -0.8412 0.3838   -0.6669 -0.8324 0.3892
C2 -0.4184 -0.0761 -0.3622   0.4193 -0.0828 -0.3597
Cl3 2.2830 -0.3053 -0.0880   -2.2849 -0.2886 -0.0947
H4 0.5398 -0.7027 1.4549   -0.5512 -0.6844 1.4593
H5 0.5707 -1.8960 0.1390   -0.5859 -1.8902 0.1550
Cl6 -1.9821 -0.8467 -0.0103   1.9755 -0.8619 0.0063
Cl7 -0.4356 1.6364 0.0813   0.4479 1.6337 0.0673
H8 -0.2636 -0.1323 -1.4352   0.2685 -0.1482 -1.4328
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5174 1.7741 1.0865 1.0865 2.6702 2.7254 2.1593
C2 1.5174 2.7249 2.1477 2.1311 1.7784 1.7691 1.0856
Cl3 1.7741 2.7249 2.3616 2.3482 4.3000 3.3451 2.8862
H4 1.0865 2.1477 2.3616 1.7766 2.9201 2.8826 3.0534
H5 1.0865 2.1311 2.3482 1.7766 2.7641 3.6735 2.5071
Cl6 2.6702 1.7784 4.3000 2.9201 2.7641 2.9267 2.3439
Cl7 2.7254 1.7691 3.3451 2.8826 3.6735 2.9267 2.3362
H8 2.1593 1.0856 2.8862 3.0534 2.5071 2.3439 2.3362
Maximum atom distance is 4.3000Å 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 107.969 C1 C2 Cl7 111.823
C2 C1 Cl3 111.523 Cl6 C2 Cl7 111.176
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.018 C2 C1 H4 110.034
C2 C1 H5 108.732 Cl3 C1 H4 108.906
Cl3 C1 H5 107.916 H4 C1 H5 109.691
Cl6 C2 H8 107.371 Cl7 C2 H8 107.413

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