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Geometry for CH2ClCHCl2 (1,1,2-trichloroethane) 1A C1

1910171554
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 INChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N

B3LYP/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6625 -0.8434 0.4492   -0.6717 -0.8333 0.4545
C2 -0.4006 -0.0861 -0.3648   0.4015 -0.0931 -0.3620
Cl3 2.3953 -0.3302 -0.1051   -2.3976 -0.3109 -0.1129
H4 0.5935 -0.6271 1.5218   -0.6057 -0.6068 1.5252
H5 0.5957 -1.9211 0.2522   -0.6133 -1.9134 0.2685
Cl6 -2.0687 -0.9098 -0.0242   2.0609 -0.9275 -0.0056
Cl7 -0.4744 1.7262 0.0803   0.4887 1.7228 0.0654
H8 -0.2497 -0.1399 -1.4479   0.2550 -0.1564 -1.4453
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5383 1.8903 1.0964 1.0976 2.7727 2.8340 2.2194
C2 1.5383 2.8186 2.2000 2.1773 1.8912 1.8676 1.0949
Cl3 1.8903 2.8186 2.4458 2.4284 4.5022 3.5353 2.9724
H4 1.0964 2.2000 2.4458 1.8128 3.0914 2.9591 3.1253
H5 1.0976 2.1773 2.4284 1.8128 2.8632 3.8049 2.6034
Cl6 2.7727 1.8912 4.5022 3.0914 2.8632 3.0824 2.4348
Cl7 2.8340 1.8676 3.5353 2.9591 3.8049 3.0824 2.4224
H8 2.2194 1.0949 2.9724 3.1253 2.6034 2.4348 2.4224
Maximum atom distance is 4.5022Å 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 107.447 C1 C2 Cl7 112.268
C2 C1 Cl3 110.165 Cl6 C2 Cl7 110.176
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 113.824 C2 C1 H4 112.146
C2 C1 H5 110.268 Cl3 C1 H4 106.918
Cl3 C1 H5 105.648 H4 C1 H5 111.438
Cl6 C2 H8 106.163 Cl7 C2 H8 106.791

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