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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/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6615 -0.8323 0.4035   -0.6703 -0.8226 0.4086
C2 -0.4083 -0.0795 -0.3594   0.4092 -0.0865 -0.3567
Cl3 2.3224 -0.3077 -0.0932   -2.3245 -0.2889 -0.1009
H4 0.5664 -0.6697 1.4730   -0.5787 -0.6502 1.4770
H5 0.5874 -1.8922 0.1765   -0.6043 -1.8853 0.1925
Cl6 -2.0007 -0.8771 -0.0152   1.9932 -0.8941 0.0027
Cl7 -0.4634 1.6649 0.0801   0.4773 1.6616 0.0657
H8 -0.2621 -0.1284 -1.4319   0.2675 -0.1448 -1.4294
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5143 1.8112 1.0860 1.0864 2.6953 2.7579 2.1719
C2 1.5143 2.7531 2.1578 2.1365 1.8140 1.7997 1.0836
Cl3 1.8112 2.7531 2.3807 2.3650 4.3612 3.4179 2.9161
H4 1.0860 2.1578 2.3807 1.7821 2.9745 2.9071 3.0689
H5 1.0864 2.1365 2.3650 1.7821 2.7867 3.7103 2.5337
Cl6 2.6953 1.8140 4.3612 2.9745 2.7867 2.9722 2.3645
Cl7 2.7579 1.7997 3.4179 2.9071 3.7103 2.9722 2.3543
H8 2.1719 1.0836 2.9161 3.0689 2.5337 2.3645 2.3543
Maximum atom distance is 4.3612Å 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 107.814 C1 C2 Cl7 112.366
C2 C1 Cl3 111.447 Cl6 C2 Cl7 110.667
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.389 C2 C1 H4 111.089
C2 C1 H5 109.368 Cl3 C1 H4 107.877
Cl3 C1 H5 106.725 H4 C1 H5 110.236
Cl6 C2 H8 106.643 Cl7 C2 H8 106.835

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