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

QCISD/6-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6769   0.6769 0.0000 0.0000
C2 0.0000 0.0000 -0.6769   -0.6769 0.0000 0.0000
H3 0.0000 0.9272 1.2565   1.2565 0.9272 0.0000
H4 0.0000 -0.9272 1.2565   1.2565 -0.9272 0.0000
H5 0.0000 -0.9272 -1.2565   -1.2565 -0.9272 0.0000
H6 0.0000 0.9272 -1.2565   -1.2565 0.9272 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C1 1.3537 1.0935 1.0935 2.1442 2.1442
C2 1.3537 2.1442 2.1442 1.0935 1.0935
H3 1.0935 2.1442 1.8544 3.1231 2.5130
H4 1.0935 2.1442 1.8544 2.5130 3.1231
H5 2.1442 1.0935 3.1231 2.5130 1.8544
H6 2.1442 1.0935 2.5130 3.1231 1.8544
Maximum atom distance is 3.1231Å 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 122.013 C1 C2 H6 122.013
C2 C1 H3 122.013 C2 C1 H4 122.013
H3 C1 H4 115.974 H5 C2 H6 115.974

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