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

B3LYPultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6677 -0.8311 0.4021   -0.6766 -0.8214 0.4072
C2 -0.4139 -0.0784 -0.3546   0.4148 -0.0854 -0.3519
Cl3 2.3104 -0.3035 -0.0943   -2.3124 -0.2849 -0.1019
H4 0.5684 -0.6713 1.4711   -0.5807 -0.6518 1.4750
H5 0.5871 -1.8900 0.1766   -0.6039 -1.8832 0.1926
Cl6 -1.9916 -0.8705 -0.0157   1.9843 -0.8874 0.0021
Cl7 -0.4612 1.6533 0.0802   0.4748 1.6501 0.0659
H8 -0.2581 -0.1307 -1.4253   0.2635 -0.1471 -1.4227
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5195 1.7953 1.0854 1.0857 2.6923 2.7478 2.1649
C2 1.5195 2.7459 2.1562 2.1369 1.7977 1.7861 1.0833
Cl3 1.7953 2.7459 2.3707 2.3580 4.3400 3.3972 2.8981
H4 1.0854 2.1562 2.3707 1.7781 2.9672 2.8980 3.0601
H5 1.0857 2.1369 2.3580 1.7781 2.7796 3.6964 2.5250
Cl6 2.6923 1.7977 4.3400 2.9672 2.7796 2.9532 2.3535
Cl7 2.7478 1.7861 3.3972 2.8980 3.6964 2.9532 2.3432
H8 2.1649 1.0833 2.8981 3.0601 2.5250 2.3535 2.3432
Maximum atom distance is 4.3400Å 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 108.215 C1 C2 Cl7 112.208
C2 C1 Cl3 111.594 Cl6 C2 Cl7 110.985
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.462 C2 C1 H4 110.627
C2 C1 H5 109.081 Cl3 C1 H4 108.224
Cl3 C1 H5 107.289 H4 C1 H5 109.962
Cl6 C2 H8 106.926 Cl7 C2 H8 106.935

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