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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/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6672 -0.8358 0.3996   -0.6752 -0.8267 0.4049
C2 -0.4130 -0.0773 -0.3600   0.4139 -0.0839 -0.3574
Cl3 2.3188 -0.3057 -0.0926   -2.3207 -0.2889 -0.0995
H4 0.5656 -0.6813 1.4735   -0.5769 -0.6624 1.4777
H5 0.5880 -1.8980 0.1674   -0.6032 -1.8918 0.1835
Cl6 -1.9989 -0.8746 -0.0142   1.9922 -0.8899 0.0028
Cl7 -0.4619 1.6617 0.0808   0.4743 1.6588 0.0665
H8 -0.2640 -0.1268 -1.4366   0.2690 -0.1429 -1.4342
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5228 1.8031 1.0898 1.0902 2.6983 2.7593 2.1775
C2 1.5228 2.7543 2.1643 2.1437 1.8084 1.7946 1.0880
Cl3 1.8031 2.7543 2.3807 2.3662 4.3557 3.4107 2.9171
H4 1.0898 2.1643 2.3807 1.7852 2.9711 2.9128 3.0765
H5 1.0902 2.1437 2.3662 1.7852 2.7880 3.7123 2.5369
Cl6 2.6983 1.8084 4.3557 2.9711 2.7880 2.9671 2.3648
Cl7 2.7593 1.7946 3.4107 2.9128 3.7123 2.9671 2.3538
H8 2.1775 1.0880 2.9171 3.0765 2.5369 2.3648 2.3538
Maximum atom distance is 4.3557Å 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 107.883 C1 C2 Cl7 112.301
C2 C1 Cl3 111.539 Cl6 C2 Cl7 110.875
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.949 C2 C1 H4 110.783
C2 C1 H5 109.123 Cl3 C1 H4 108.224
Cl3 C1 H5 107.146 H4 C1 H5 109.954
Cl6 C2 H8 106.807 Cl7 C2 H8 106.914

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