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

MP2/CEP-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 0.8677   0.0000 0.8677 0.0000
C2 0.0000 0.7458 -0.3808   0.7458 -0.3808 0.0000
C3 0.0000 -0.7458 -0.3808   -0.7458 -0.3808 0.0000
H4 0.9327 1.2836 -0.5930   1.2836 -0.5930 0.9327
H5 -0.9327 1.2836 -0.5930   1.2836 -0.5930 -0.9327
H6 -0.9327 -1.2836 -0.5930   -1.2836 -0.5930 -0.9327
H7 0.9327 -1.2836 -0.5930   -1.2836 -0.5930 0.9327
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O1 1.4543 1.4543 2.1567 2.1567 2.1567 2.1567
C2 1.4543 1.4917 1.0974 1.0974 2.2435 2.2435
C3 1.4543 1.4917 2.2435 2.2435 1.0974 1.0974
H4 2.1567 1.0974 2.2435 1.8655 3.1733 2.5671
H5 2.1567 1.0974 2.2435 1.8655 2.5671 3.1733
H6 2.1567 2.2435 1.0974 3.1733 2.5671 1.8655
H7 2.1567 2.2435 1.0974 2.5671 3.1733 1.8655
Maximum atom distance is 3.1733Å 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 59.146 O1 C3 C2 59.146
C2 O1 C3 61.708
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 114.667 O1 C2 H5 114.667
O1 C3 H6 114.667 O1 C3 H7 114.667
C2 C3 H6 119.342 C2 C3 H7 119.342
C3 C2 H4 119.342 C3 C2 H5 119.342
H4 C2 H5 116.419 H6 C3 H7 116.419

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