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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

CCD/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6658 -0.8370 0.3892   -0.6739 -0.8279 0.3945
C2 -0.4182 -0.0775 -0.3599   0.4191 -0.0843 -0.3573
Cl3 2.2921 -0.3013 -0.0900   -2.2940 -0.2845 -0.0969
H4 0.5511 -0.6940 1.4597   -0.5626 -0.6754 1.4640
H5 0.5804 -1.8933 0.1517   -0.5957 -1.8872 0.1677
Cl6 -1.9826 -0.8552 -0.0120   1.9760 -0.8705 0.0049
Cl7 -0.4481 1.6393 0.0811   0.4604 1.6365 0.0670
H8 -0.2606 -0.1343 -1.4314   0.2655 -0.1503 -1.4289
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5208 1.7781 1.0861 1.0861 2.6787 2.7327 2.1602
C2 1.5208 2.7328 2.1518 2.1345 1.7814 1.7728 1.0845
Cl3 1.7781 2.7328 2.3637 2.3501 4.3112 3.3621 2.8885
H4 1.0861 2.1518 2.3637 1.7747 2.9345 2.8885 3.0546
H5 1.0861 2.1345 2.3501 1.7747 2.7701 3.6800 2.5115
Cl6 2.6787 1.7814 4.3112 2.9345 2.7701 2.9302 2.3452
Cl7 2.7327 1.7728 3.3621 2.8885 3.6800 2.9302 2.3385
H8 2.1602 1.0845 2.8885 3.0546 2.5115 2.3452 2.3385
Maximum atom distance is 4.3112Å 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 108.166 C1 C2 Cl7 111.909
C2 C1 Cl3 111.638 Cl6 C2 Cl7 111.060
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.911 C2 C1 H4 110.151
C2 C1 H5 108.784 Cl3 C1 H4 108.820
Cl3 C1 H5 107.820 H4 C1 H5 109.582
Cl6 C2 H8 107.322 Cl7 C2 H8 107.391

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