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

MP3=FULL/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6671 -0.8223 0.4035   -0.6758 -0.8126 0.4085
C2 -0.4193 -0.0774 -0.3507   0.4202 -0.0843 -0.3481
Cl3 2.2930 -0.3060 -0.0957   -2.2951 -0.2876 -0.1030
H4 0.5487 -0.6530 1.4722   -0.5607 -0.6339 1.4760
H5 0.5651 -1.8871 0.2015   -0.5819 -1.8802 0.2174
Cl6 -1.9814 -0.8606 -0.0172   1.9742 -0.8774 0.0001
Cl7 -0.4504 1.6420 0.0794   0.4639 1.6388 0.0654
H8 -0.2402 -0.1433 -1.4203   0.2452 -0.1592 -1.4177
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5179 1.7774 1.0885 1.0886 2.6821 2.7252 2.1472
C2 1.5179 2.7339 2.1427 2.1329 1.7790 1.7726 1.0864
Cl3 1.7774 2.7339 2.3709 2.3609 4.3110 3.3692 2.8632
H4 1.0885 2.1427 2.3709 1.7715 2.9433 2.8644 3.0411
H5 1.0886 2.1329 2.3609 1.7715 2.7544 3.6743 2.5139
Cl6 2.6821 1.7790 4.3110 2.9433 2.7544 2.9353 2.3484
Cl7 2.7252 1.7726 3.3692 2.8644 3.6743 2.9353 2.3410
H8 2.1472 1.0864 2.8632 3.0411 2.5139 2.3484 2.3410
Maximum atom distance is 4.3110Å 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 108.620 C1 C2 Cl7 111.592
C2 C1 Cl3 111.880 Cl6 C2 Cl7 111.477
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.959 C2 C1 H4 109.487
C2 C1 H5 108.707 Cl3 C1 H4 109.276
Cl3 C1 H5 108.527 H4 C1 H5 108.912
Cl6 C2 H8 107.615 Cl7 C2 H8 107.496

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