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

B97D3/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6586 -0.8356 0.4042   -0.6674 -0.8260 0.4094
C2 -0.4094 -0.0762 -0.3603   0.4103 -0.0831 -0.3577
Cl3 2.3109 -0.3114 -0.0939   -2.3130 -0.2929 -0.1013
H4 0.5606 -0.6702 1.4767   -0.5728 -0.6509 1.4807
H5 0.5791 -1.8987 0.1761   -0.5959 -1.8920 0.1921
Cl6 -1.9992 -0.8688 -0.0153   1.9918 -0.8856 0.0023
Cl7 -0.4512 1.6604 0.0810   0.4648 1.6572 0.0667
H8 -0.2636 -0.1242 -1.4370   0.2689 -0.1405 -1.4345
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5172 1.8036 1.0896 1.0902 2.6909 2.7506 2.1787
C2 1.5172 2.7434 2.1607 2.1416 1.8096 1.7922 1.0876
Cl3 1.8036 2.7434 2.3789 2.3646 4.3466 3.3982 2.9098
H4 1.0896 2.1607 2.3789 1.7892 2.9695 2.8988 3.0769
H5 1.0902 2.1416 2.3646 1.7892 2.7830 3.7064 2.5419
Cl6 2.6909 1.8096 4.3466 2.9695 2.7830 2.9668 2.3639
Cl7 2.7506 1.7922 3.3982 2.8988 3.7064 2.9668 2.3503
H8 2.1787 1.0876 2.9098 3.0769 2.5419 2.3639 2.3503
Maximum atom distance is 4.3466Å 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 107.644 C1 C2 Cl7 112.170
C2 C1 Cl3 111.114 Cl6 C2 Cl7 110.912
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.483 C2 C1 H4 110.899
C2 C1 H5 109.352 Cl3 C1 H4 108.064
Cl3 C1 H5 107.004 H4 C1 H5 110.330
Cl6 C2 H8 106.693 Cl7 C2 H8 106.836

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