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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/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6479 -0.8499 0.4273   -0.6570 -0.8401 0.4327
C2 -0.3982 -0.0888 -0.3693   0.3991 -0.0958 -0.3666
Cl3 2.3741 -0.3309 -0.0977   -2.3763 -0.3119 -0.1052
H4 0.5710 -0.6560 1.4968   -0.5832 -0.6363 1.5006
H5 0.5849 -1.9180 0.2155   -0.6021 -1.9108 0.2318
Cl6 -2.0617 -0.8865 -0.0190   2.0542 -0.9039 -0.0008
Cl7 -0.4533 1.7084 0.0805   0.4673 1.7053 0.0656
H8 -0.2584 -0.1414 -1.4460   0.2637 -0.1579 -1.4433
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5193 1.8774 1.0897 1.0908 2.7464 2.8067 2.1983
C2 1.5193 2.7961 2.1780 2.1575 1.8778 1.8534 1.0870
Cl3 1.8774 2.7961 2.4288 2.4121 4.4711 3.4907 2.9638
H4 1.0897 2.1780 2.4288 1.7986 3.0466 2.9403 3.1005
H5 1.0908 2.1575 2.4121 1.7986 2.8502 3.7746 2.5745
Cl6 2.7464 1.8778 4.4711 3.0466 2.8502 3.0546 2.4173
Cl7 2.8067 1.8534 3.4907 2.9403 3.7746 3.0546 2.4062
H8 2.1983 1.0870 2.9638 3.1005 2.5745 2.4173 2.4062
Maximum atom distance is 4.4711Å 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 107.417 C1 C2 Cl7 112.270
C2 C1 Cl3 110.366 Cl6 C2 Cl7 109.898
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 113.986 C2 C1 H4 112.140
C2 C1 H5 110.426 Cl3 C1 H4 106.868
Cl3 C1 H5 105.634 H4 C1 H5 111.147
Cl6 C2 H8 106.150 Cl7 C2 H8 106.928

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