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

B3LYP/6-311G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6636   0.6636 0.0000 0.0000
C2 0.0000 0.0000 -0.6636   -0.6636 0.0000 0.0000
H3 0.0000 0.9224 1.2366   1.2366 0.9224 0.0000
H4 0.0000 -0.9224 1.2366   1.2366 -0.9224 0.0000
H5 0.0000 -0.9224 -1.2366   -1.2366 -0.9224 0.0000
H6 0.0000 0.9224 -1.2366   -1.2366 0.9224 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C1 1.3272 1.0858 1.0858 2.1122 2.1122
C2 1.3272 2.1122 2.1122 1.0858 1.0858
H3 1.0858 2.1122 1.8448 3.0853 2.4731
H4 1.0858 2.1122 1.8448 2.4731 3.0853
H5 2.1122 1.0858 3.0853 2.4731 1.8448
H6 2.1122 1.0858 2.4731 3.0853 1.8448
Maximum atom distance is 3.0853Å 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 121.848 C1 C2 H6 121.848
C2 C1 H3 121.848 C2 C1 H4 121.848
H3 C1 H4 116.304 H5 C2 H6 116.304

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