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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/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6570 -0.8531 0.4036   -0.6660 -0.8434 0.4090
C2 -0.4117 -0.0834 -0.3717   0.4126 -0.0906 -0.3690
Cl3 2.3208 -0.3162 -0.0921   -2.3229 -0.2975 -0.0996
H4 0.5489 -0.6847 1.4742   -0.5613 -0.6654 1.4783
H5 0.5782 -1.9151 0.1714   -0.5952 -1.9084 0.1877
Cl6 -2.0225 -0.8554 -0.0132   2.0152 -0.8726 0.0046
Cl7 -0.4361 1.6635 0.0822   0.4498 1.6605 0.0678
H8 -0.2570 -0.1419 -1.4459   0.2623 -0.1584 -1.4433
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5282 1.8172 1.0891 1.0900 2.7117 2.7624 2.1822
C2 1.5282 2.7566 2.1660 2.1517 1.8219 1.8051 1.0869
Cl3 1.8172 2.7566 2.3934 2.3796 4.3773 3.3985 2.9169
H4 1.0891 2.1660 2.3934 1.7922 2.9754 2.9020 3.0775
H5 1.0900 2.1517 2.3796 1.7922 2.8143 3.7206 2.5412
Cl6 2.7117 1.8219 4.3773 2.9754 2.8143 2.9783 2.3830
Cl7 2.7624 1.8051 3.3985 2.9020 3.7206 2.9783 2.3720
H8 2.1822 1.0869 2.9169 3.0775 2.5412 2.3830 2.3720
Maximum atom distance is 4.3773Å 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 107.760 C1 C2 Cl7 111.669
C2 C1 Cl3 110.677 Cl6 C2 Cl7 110.404
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.014 C2 C1 H4 110.576
C2 C1 H5 109.394 Cl3 C1 H4 108.262
Cl3 C1 H5 107.214 H4 C1 H5 110.660
Cl6 C2 H8 107.309 Cl7 C2 H8 107.609

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