return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CHClCHCl (Ethene, 1,2-dichloro-, (Z)-) 1A1 C2V

1910171554
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- INChIKey=KFUSEUYYWQURPO-UPHRSURJSA-N

MP2=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6697 0.9733   0.6697 0.9733 0.0000
C2 0.0000 -0.6697 0.9733   -0.6697 0.9733 0.0000
H3 0.0000 1.2125 1.9054   1.2125 1.9054 0.0000
H4 0.0000 -1.2125 1.9054   -1.2125 1.9054 0.0000
Cl5 0.0000 1.6279 -0.4556   1.6279 -0.4556 0.0000
Cl6 0.0000 -1.6279 -0.4556   -1.6279 -0.4556 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C1 1.3394 1.0787 2.1004 1.7204 2.7056
C2 1.3394 2.1004 1.0787 2.7056 1.7204
H3 1.0787 2.1004 2.4250 2.3973 3.6935
H4 2.1004 1.0787 2.4250 3.6935 2.3973
Cl5 1.7204 2.7056 2.3973 3.6935 3.2557
Cl6 2.7056 1.7204 3.6935 2.3973 3.2557
Maximum atom distance is 3.6935Å between atoms H3 and Cl6.
picture of Ethene, 1,2-dichloro-, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 123.845 C2 C1 Cl5 123.845
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 120.211 C2 C1 H3 120.211
H3 C1 Cl5 115.944 H4 C2 Cl6 115.944

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