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/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.8570   0.8570 0.0000 0.0000
C2 0.0000 0.7311 -0.3746   -0.3746 0.0000 0.7311
C3 0.0000 -0.7311 -0.3746   -0.3746 0.0000 -0.7311
H4 0.9185 1.2593 -0.5901   -0.5901 0.9185 1.2593
H5 -0.9185 1.2593 -0.5901   -0.5901 -0.9185 1.2593
H6 -0.9185 -1.2593 -0.5901   -0.5901 -0.9185 -1.2593
H7 0.9185 -1.2593 -0.5901   -0.5901 0.9185 -1.2593
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O1 1.4323 1.4323 2.1269 2.1269 2.1269 2.1269
C2 1.4323 1.4623 1.0812 1.0812 2.2027 2.2027
C3 1.4323 1.4623 2.2027 2.2027 1.0812 1.0812
H4 2.1269 1.0812 2.2027 1.8369 3.1174 2.5187
H5 2.1269 1.0812 2.2027 1.8369 2.5187 3.1174
H6 2.1269 2.2027 1.0812 3.1174 2.5187 1.8369
H7 2.1269 2.2027 1.0812 2.5187 3.1174 1.8369
Maximum atom distance is 3.1174Å 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 59.306 O1 C3 C2 59.306
C2 O1 C3 61.389
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 114.883 O1 C2 H5 114.883
O1 C3 H6 114.883 O1 C3 H7 114.883
C2 C3 H6 119.244 C2 C3 H7 119.244
C3 C2 H4 119.244 C3 C2 H5 119.244
H4 C2 H5 116.309 H6 C3 H7 116.309

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