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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

B3PW91/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6641 -0.8372 0.3903   -0.6729 -0.8276 0.3955
C2 -0.4150 -0.0754 -0.3604   0.4160 -0.0825 -0.3578
Cl3 2.3025 -0.3036 -0.0900   -2.3046 -0.2849 -0.0975
H4 0.5583 -0.6947 1.4668   -0.5707 -0.6754 1.4710
H5 0.5832 -1.8982 0.1486   -0.6001 -1.8916 0.1646
Cl6 -1.9880 -0.8648 -0.0121   1.9806 -0.8817 0.0054
Cl7 -0.4538 1.6503 0.0812   0.4676 1.6471 0.0670
H8 -0.2675 -0.1242 -1.4390   0.2728 -0.1406 -1.4365
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5193 1.7889 1.0910 1.0912 2.6825 2.7446 2.1731
C2 1.5193 2.7405 2.1609 2.1397 1.7941 1.7817 1.0897
Cl3 1.7889 2.7405 2.3704 2.3571 4.3278 3.3830 2.9080
H4 1.0910 2.1609 2.3704 1.7851 2.9495 2.9057 3.0742
H5 1.0912 2.1397 2.3571 1.7851 2.7758 3.6975 2.5281
Cl6 2.6825 1.7941 4.3278 2.9495 2.7758 2.9475 2.3547
Cl7 2.7446 1.7817 3.3830 2.9057 3.6975 2.9475 2.3440
H8 2.1731 1.0897 2.9080 3.0742 2.5281 2.3547 2.3440
Maximum atom distance is 4.3278Å 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 107.827 C1 C2 Cl7 112.248
C2 C1 Cl3 111.609 Cl6 C2 Cl7 111.035
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.744 C2 C1 H4 110.683
C2 C1 H5 108.992 Cl3 C1 H4 108.350
Cl3 C1 H5 107.361 H4 C1 H5 109.780
Cl6 C2 H8 106.930 Cl7 C2 H8 106.957

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