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 C2H3Cl (Ethene, chloro-) 1A' CS

1910171554
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 INChIKey=BZHJMEDXRYGGRV-UHFFFAOYSA-N

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7575 0.0000   0.5852 0.4810 0.0000
C2 1.2939 1.0386 0.0000   -0.0192 1.6591 0.0000
Cl3 -0.6264 -0.8604 0.0000   -0.2669 -1.0303 0.0000
H4 -0.7820 1.5065 0.0000   1.6604 0.3525 0.0000
H5 2.0554 0.2685 0.0000   -1.0977 1.7583 0.0000
H6 1.6124 2.0746 0.0000   0.5789 2.5629 0.0000
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6
C1 1.3241 1.7350 1.0828 2.1127 2.0819
C2 1.3241 2.7008 2.1280 1.0830 1.0838
Cl3 1.7350 2.7008 2.3720 2.9097 3.6914
H4 1.0828 2.1280 2.3720 3.0957 2.4608
H5 2.1127 1.0830 2.9097 3.0957 1.8596
H6 2.0819 1.0838 3.6914 2.4608 1.8596
Maximum atom distance is 3.6914Å between atoms Cl3 and H6.
picture of Ethene, chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 Cl3 123.424
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 122.414 C1 C2 H6 119.344
C2 C1 H4 123.975 Cl3 C1 H4 112.602
H5 C2 H6 118.242

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