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

PBEPBEultrafine/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.8605   0.0000 0.8605 0.0000
C2 0.0000 0.7347 -0.3752   0.7347 -0.3752 0.0000
C3 0.0000 -0.7347 -0.3752   -0.7347 -0.3752 0.0000
H4 0.9266 1.2728 -0.5954   1.2728 -0.5954 0.9266
H5 -0.9266 1.2728 -0.5954   1.2728 -0.5954 -0.9266
H6 -0.9266 -1.2728 -0.5954   -1.2728 -0.5954 -0.9266
H7 0.9266 -1.2728 -0.5954   -1.2728 -0.5954 0.9266
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O1 1.4376 1.4376 2.1443 2.1443 2.1443 2.1443
C2 1.4376 1.4695 1.0939 1.0939 2.2220 2.2220
C3 1.4376 1.4695 2.2220 2.2220 1.0939 1.0939
H4 2.1443 1.0939 2.2220 1.8532 3.1488 2.5456
H5 2.1443 1.0939 2.2220 1.8532 2.5456 3.1488
H6 2.1443 2.2220 1.0939 3.1488 2.5456 1.8532
H7 2.1443 2.2220 1.0939 2.5456 3.1488 1.8532
Maximum atom distance is 3.1488Å 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 59.263 O1 C3 C2 59.263
C2 O1 C3 61.473
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 115.116 O1 C2 H5 115.116
O1 C3 H6 115.116 O1 C3 H7 115.116
C2 C3 H6 119.465 C2 C3 H7 119.465
C3 C2 H4 119.465 C3 C2 H5 119.465
H4 C2 H5 115.786 H6 C3 H7 115.786

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