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

QCISD/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9178   0.0000 0.9178 0.0000
C2 0.0000 0.7500 -0.4015   0.7500 -0.4015 0.0000
C3 0.0000 -0.7500 -0.4015   -0.7500 -0.4015 0.0000
H4 0.9228 1.2793 -0.6310   1.2793 -0.6310 0.9228
H5 -0.9228 1.2793 -0.6310   1.2793 -0.6310 -0.9228
H6 -0.9228 -1.2793 -0.6310   -1.2793 -0.6310 -0.9228
H7 0.9228 -1.2793 -0.6310   -1.2793 -0.6310 0.9228
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O1 1.5176 1.5176 2.2106 2.2106 2.2106 2.2106
C2 1.5176 1.5001 1.0883 1.0883 2.2410 2.2410
C3 1.5176 1.5001 2.2410 2.2410 1.0883 1.0883
H4 2.2106 1.0883 2.2410 1.8456 3.1547 2.5585
H5 2.2106 1.0883 2.2410 1.8456 2.5585 3.1547
H6 2.2106 2.2410 1.0883 3.1547 2.5585 1.8456
H7 2.2106 2.2410 1.0883 2.5585 3.1547 1.8456
Maximum atom distance is 3.1547Å 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 60.382 O1 C3 C2 60.382
C2 O1 C3 59.235
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 115.067 O1 C2 H5 115.067
O1 C3 H6 115.067 O1 C3 H7 115.067
C2 C3 H6 119.099 C2 C3 H7 119.099
C3 C2 H4 119.099 C3 C2 H5 119.099
H4 C2 H5 115.978 H6 C3 H7 115.978

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