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

CCD/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 0.8552   0.8552 0.0000 0.0000
C2 0.0000 0.7338 -0.3725   -0.3725 0.0000 0.7338
C3 0.0000 -0.7338 -0.3725   -0.3725 0.0000 -0.7338
H4 0.9209 1.2733 -0.5929   -0.5929 0.9209 1.2733
H5 -0.9209 1.2733 -0.5929   -0.5929 -0.9209 1.2733
H6 -0.9209 -1.2733 -0.5929   -0.5929 -0.9209 -1.2733
H7 0.9209 -1.2733 -0.5929   -0.5929 0.9209 -1.2733
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O1 1.4303 1.4303 2.1368 2.1368 2.1368 2.1368
C2 1.4303 1.4677 1.0898 1.0898 2.2193 2.2193
C3 1.4303 1.4677 2.2193 2.2193 1.0898 1.0898
H4 2.1368 1.0898 2.2193 1.8418 3.1428 2.5465
H5 2.1368 1.0898 2.2193 1.8418 2.5465 3.1428
H6 2.1368 2.2193 1.0898 3.1428 2.5465 1.8418
H7 2.1368 2.2193 1.0898 2.5465 3.1428 1.8418
Maximum atom distance is 3.1428Å 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 59.131 O1 C3 C2 59.131
C2 O1 C3 61.739
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 115.312 O1 C2 H5 115.312
O1 C3 H6 115.312 O1 C3 H7 115.312
C2 C3 H6 119.668 C2 C3 H7 119.668
C3 C2 H4 119.668 C3 C2 H5 119.668
H4 C2 H5 115.354 H6 C3 H7 115.354

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