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

B1B95/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6537 -0.8555 0.4296   -0.6623 -0.8461 0.4350
C2 -0.4054 -0.0879 -0.3675   0.4063 -0.0946 -0.3649
Cl3 2.3629 -0.3322 -0.0997   -2.3650 -0.3143 -0.1069
H4 0.5700 -0.6650 1.5058   -0.5819 -0.6458 1.5096
H5 0.5797 -1.9290 0.2157   -0.5960 -1.9221 0.2317
Cl6 -2.0592 -0.8807 -0.0197   2.0521 -0.8972 -0.0021
Cl7 -0.4441 1.7067 0.0815   0.4574 1.7038 0.0670
H8 -0.2531 -0.1414 -1.4503   0.2583 -0.1575 -1.4477
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5318 1.8643 1.0961 1.0971 2.7499 2.8091 2.2060
C2 1.5318 2.7919 2.1895 2.1680 1.8667 1.8503 1.0947
Cl3 1.8643 2.7919 2.4296 2.4144 4.4566 3.4740 2.9503
H4 1.0961 2.1895 2.4296 1.8061 3.0473 2.9465 3.1129
H5 1.0971 2.1680 2.4144 1.8061 2.8491 3.7795 2.5815
Cl6 2.7499 1.8667 4.4566 3.0473 2.8491 3.0518 2.4197
Cl7 2.8091 1.8503 3.4740 2.9465 3.7795 3.0518 2.4080
H8 2.2060 1.0947 2.9503 3.1129 2.5815 2.4197 2.4080
Maximum atom distance is 4.4566Å 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 107.620 C1 C2 Cl7 111.976
C2 C1 Cl3 110.208 Cl6 C2 Cl7 110.378
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 113.206 C2 C1 H4 111.783
C2 C1 H5 110.015 Cl3 C1 H4 107.453
Cl3 C1 H5 106.330 H4 C1 H5 110.878
Cl6 C2 H8 106.662 Cl7 C2 H8 106.882

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