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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/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6180 -0.8698 0.4280   -0.6272 -0.8603 0.4337
C2 -0.3899 -0.1007 -0.3825   0.3907 -0.1077 -0.3797
Cl3 2.3624 -0.3468 -0.0947   -2.3648 -0.3278 -0.1020
H4 0.5341 -0.6623 1.4914   -0.5464 -0.6430 1.4954
H5 0.5576 -1.9349 0.2129   -0.5749 -1.9279 0.2294
Cl6 -2.0821 -0.8535 -0.0174   2.0748 -0.8712 0.0005
Cl7 -0.4105 1.7050 0.0815   0.4246 1.7021 0.0665
H8 -0.2464 -0.1581 -1.4554   0.2515 -0.1745 -1.4526
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5047 1.8946 1.0867 1.0882 2.7366 2.7942 2.1910
C2 1.5047 2.7782 2.1635 2.1486 1.8878 1.8644 1.0839
Cl3 1.8946 2.7782 2.4409 2.4236 4.4739 3.4539 2.9483
H4 1.0867 2.1635 2.4409 1.8040 3.0262 2.9128 3.0898
H5 1.0882 2.1486 2.4236 1.8040 2.8619 3.7687 2.5664
Cl6 2.7366 1.8878 4.4739 3.0262 2.8619 3.0577 2.4333
Cl7 2.7942 1.8644 3.4539 2.9128 3.7687 3.0577 2.4207
H8 2.1910 1.0839 2.9483 3.0898 2.5664 2.4333 2.4207
Maximum atom distance is 4.4739Å 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 107.000 C1 C2 Cl7 111.617
C2 C1 Cl3 109.086 Cl6 C2 Cl7 109.158
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 114.669 C2 C1 H4 112.197
C2 C1 H5 110.895 Cl3 C1 H4 106.756
Cl3 C1 H5 105.469 H4 C1 H5 112.085
Cl6 C2 H8 106.797 Cl7 C2 H8 107.403

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