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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

BLYP/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6637 -0.8390 0.4084   -0.6725 -0.8294 0.4136
C2 -0.4109 -0.0770 -0.3614   0.4119 -0.0840 -0.3587
Cl3 2.3452 -0.3150 -0.0947   -2.3473 -0.2964 -0.1024
H4 0.5742 -0.6746 1.4862   -0.5866 -0.6550 1.4901
H5 0.5920 -1.9070 0.1806   -0.6088 -1.9001 0.1967
Cl6 -2.0234 -0.8857 -0.0158   2.0159 -0.9027 0.0023
Cl7 -0.4638 1.6833 0.0807   0.4776 1.6801 0.0662
H8 -0.2690 -0.1254 -1.4426   0.2745 -0.1420 -1.4400
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C1 1.5258 1.8317 1.0939 1.0944 2.7207 2.7822 2.1921
C2 1.5258 2.7792 2.1774 2.1560 1.8367 1.8157 1.0916
Cl3 1.8317 2.7792 2.4010 2.3841 4.4064 3.4517 2.9474
H4 1.0939 2.1774 2.4010 1.7954 3.0080 2.9347 3.0968
H5 1.0944 2.1560 2.3841 1.7954 2.8145 3.7437 2.5593
Cl6 2.7207 1.8367 4.4064 3.0080 2.8145 3.0069 2.3857
Cl7 2.7822 1.8157 3.4517 2.9347 3.7437 3.0069 2.3727
H8 2.1921 1.0916 2.9474 3.0968 2.5593 2.3857 2.3727
Maximum atom distance is 4.4064Å 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 107.666 C1 C2 Cl7 112.450
C2 C1 Cl3 111.412 Cl6 C2 Cl7 110.823
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.710 C2 C1 H4 111.373
C2 C1 H5 109.646 Cl3 C1 H4 107.621
Cl3 C1 H5 106.387 H4 C1 H5 110.269
Cl6 C2 H8 106.316 Cl7 C2 H8 106.736

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