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 CH2CCl2 (Ethene, 1,1-dichloro-) 1A1 C2V

1910171554
InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 INChIKey=LGXVIGDEPROXKC-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.7660   1.7660 0.0000 0.0000
C2 0.0000 0.0000 0.4244   0.4244 0.0000 0.0000
H3 0.0000 0.9490 2.3170   2.3170 0.0000 0.9490
H4 0.0000 -0.9490 2.3170   2.3170 0.0000 -0.9490
Cl5 0.0000 1.4657 -0.5228   -0.5228 0.0000 1.4657
Cl6 0.0000 -1.4657 -0.5228   -0.5228 0.0000 -1.4657
Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C1 1.3416 1.0974 1.0974 2.7178 2.7178
C2 1.3416 2.1172 2.1172 1.7451 1.7451
H3 1.0974 2.1172 1.8980 2.8865 3.7276
H4 1.0974 2.1172 1.8980 3.7276 2.8865
Cl5 2.7178 1.7451 2.8865 3.7276 2.9313
Cl6 2.7178 1.7451 3.7276 2.8865 2.9313
Maximum atom distance is 3.7276Å between atoms H3 and Cl6.
picture of Ethene, 1,1-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl5 122.874 C1 C2 Cl6 122.874
Cl5 C2 Cl6 114.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 120.143 C2 C1 H4 120.143
H3 C1 H4 119.714

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