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 C2H4O (Ethylene oxide) 1A1 C2V

1910171554
InChI=1S/C2H4O/c1-2-3-1/h1-2H2 INChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N

HSEh1PBE/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.8903   0.8903 0.0000 0.0000
C2 0.0000 0.7368 -0.3908   -0.3908 0.0000 0.7368
C3 0.0000 -0.7368 -0.3908   -0.3908 0.0000 -0.7368
H4 0.9178 1.2735 -0.6082   -0.6082 0.9178 1.2735
H5 -0.9178 1.2735 -0.6082   -0.6082 -0.9178 1.2735
H6 -0.9178 -1.2735 -0.6082   -0.6082 -0.9178 -1.2735
H7 0.9178 -1.2735 -0.6082   -0.6082 0.9178 -1.2735
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O1 1.4779 1.4779 2.1702 2.1702 2.1702 2.1702
C2 1.4779 1.4737 1.0852 1.0852 2.2206 2.2206
C3 1.4779 1.4737 2.2206 2.2206 1.0852 1.0852
H4 2.1702 1.0852 2.2206 1.8355 3.1395 2.5470
H5 2.1702 1.0852 2.2206 1.8355 2.5470 3.1395
H6 2.1702 2.2206 1.0852 3.1395 2.5470 1.8355
H7 2.1702 2.2206 1.0852 2.5470 3.1395 1.8355
Maximum atom distance is 3.1395Å between atoms H4 and H6.
picture of Ethylene oxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 60.095 O1 C3 C2 60.095
C2 O1 C3 59.811
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 114.850 O1 C2 H5 114.850
O1 C3 H6 114.850 O1 C3 H7 114.850
C2 C3 H6 119.642 C2 C3 H7 119.642
C3 C2 H4 119.642 C3 C2 H5 119.642
H4 C2 H5 115.501 H6 C3 H7 115.501

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