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 C2H4 (Ethylene) 1Ag D2H

1910171554
InChI=1S/C2H4/c1-2/h1-2H2 INChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N

BLYP/6-31+G**


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6722   0.6722 0.0000 0.0000
C2 0.0000 0.0000 -0.6722   -0.6722 0.0000 0.0000
H3 0.0000 0.9302 1.2482   1.2482 0.9302 0.0000
H4 0.0000 -0.9302 1.2482   1.2482 -0.9302 0.0000
H5 0.0000 -0.9302 -1.2482   -1.2482 -0.9302 0.0000
H6 0.0000 0.9302 -1.2482   -1.2482 0.9302 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C1 1.3444 1.0940 1.0940 2.1338 2.1338
C2 1.3444 2.1338 2.1338 1.0940 1.0940
H3 1.0940 2.1338 1.8603 3.1132 2.4963
H4 1.0940 2.1338 1.8603 2.4963 3.1132
H5 2.1338 1.0940 3.1132 2.4963 1.8603
H6 2.1338 1.0940 2.4963 3.1132 1.8603
Maximum atom distance is 3.1132Å between atoms H3 and H5.
picture of Ethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 121.766 C1 C2 H6 121.766
C2 C1 H3 121.766 C2 C1 H4 121.766
H3 C1 H4 116.468 H5 C2 H6 116.468

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