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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

B3PW91/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6616 -0.8315 0.3960   -0.6704 -0.8219 0.4011
C2 -0.4097 -0.0780 -0.3588   0.4107 -0.0850 -0.3561
Cl3 2.2947 -0.3014 -0.0920   -2.2968 -0.2828 -0.0994
H4 0.5597 -0.6760 1.4671   -0.5720 -0.6567 1.4711
H5 0.5837 -1.8917 0.1663   -0.6006 -1.8849 0.1822
Cl6 -1.9806 -0.8618 -0.0138   1.9732 -0.8787 0.0036
Cl7 -0.4548 1.6427 0.0809   0.4685 1.6395 0.0668
H8 -0.2622 -0.1262 -1.4328   0.2675 -0.1426 -1.4303
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5117 1.7850 1.0871 1.0876 2.6740 2.7326 2.1668
C2 1.5117 2.7267 2.1521 2.1335 1.7891 1.7766 1.0852
Cl3 1.7850 2.7267 2.3624 2.3501 4.3126 3.3718 2.8924
H4 1.0871 2.1521 2.3624 1.7806 2.9464 2.8857 3.0639
H5 1.0876 2.1335 2.3501 1.7806 2.7692 3.6847 2.5277
Cl6 2.6740 1.7891 4.3126 2.9464 2.7692 2.9342 2.3468
Cl7 2.7326 1.7766 3.3718 2.8857 3.6847 2.9342 2.3361
H8 2.1668 1.0852 2.8924 3.0639 2.5277 2.3468 2.3361
Maximum atom distance is 4.3126Å 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 107.916 C1 C2 Cl7 112.157
C2 C1 Cl3 111.340 Cl6 C2 Cl7 110.753
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.065 C2 C1 H4 110.749
C2 C1 H5 109.247 Cl3 C1 H4 108.217
Cl3 C1 H5 107.293 H4 C1 H5 109.926
Cl6 C2 H8 106.903 Cl7 C2 H8 106.944

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