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=FULL/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 0.8609   0.0000 0.8609 0.0000
C2 0.0000 0.7317 -0.3756   0.7317 -0.3756 0.0000
C3 0.0000 -0.7317 -0.3756   -0.7317 -0.3756 0.0000
H4 0.9196 1.2688 -0.5949   1.2688 -0.5949 0.9196
H5 -0.9196 1.2688 -0.5949   1.2688 -0.5949 -0.9196
H6 -0.9196 -1.2688 -0.5949   -1.2688 -0.5949 -0.9196
H7 0.9196 -1.2688 -0.5949   -1.2688 -0.5949 0.9196
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O1 1.4368 1.4368 2.1389 2.1389 2.1389 2.1389
C2 1.4368 1.4634 1.0873 1.0873 2.2127 2.2127
C3 1.4368 1.4634 2.2127 2.2127 1.0873 1.0873
H4 2.1389 1.0873 2.2127 1.8392 3.1341 2.5377
H5 2.1389 1.0873 2.2127 1.8392 2.5377 3.1341
H6 2.1389 2.2127 1.0873 3.1341 2.5377 1.8392
H7 2.1389 2.2127 1.0873 2.5377 3.1341 1.8392
Maximum atom distance is 3.1341Å 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 59.386 O1 C3 C2 59.386
C2 O1 C3 61.227
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 115.158 O1 C2 H5 115.158
O1 C3 H6 115.158 O1 C3 H7 115.158
C2 C3 H6 119.605 C2 C3 H7 119.605
C3 C2 H4 119.605 C3 C2 H5 119.605
H4 C2 H5 115.504 H6 C3 H7 115.504

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