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

CID/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 0.9032   0.9032 0.0000 0.0000
C2 0.0000 0.7455 -0.3948   -0.3948 0.0000 0.7455
C3 0.0000 -0.7455 -0.3948   -0.3948 0.0000 -0.7455
H4 0.9178 1.2720 -0.6220   -0.6220 0.9178 1.2720
H5 -0.9178 1.2720 -0.6220   -0.6220 -0.9178 1.2720
H6 -0.9178 -1.2720 -0.6220   -0.6220 -0.9178 -1.2720
H7 0.9178 -1.2720 -0.6220   -0.6220 0.9178 -1.2720
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O1 1.4969 1.4969 2.1878 2.1878 2.1878 2.1878
C2 1.4969 1.4909 1.0822 1.0822 2.2280 2.2280
C3 1.4969 1.4909 2.2280 2.2280 1.0822 1.0822
H4 2.1878 1.0822 2.2280 1.8355 3.1371 2.5441
H5 2.1878 1.0822 2.2280 1.8355 2.5441 3.1371
H6 2.1878 2.2280 1.0822 3.1371 2.5441 1.8355
H7 2.1878 2.2280 1.0822 2.5441 3.1371 1.8355
Maximum atom distance is 3.1371Å 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 60.132 O1 C3 C2 60.132
C2 O1 C3 59.736
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 115.108 O1 C2 H5 115.108
O1 C3 H6 115.108 O1 C3 H7 115.108
C2 C3 H6 119.116 C2 C3 H7 119.116
C3 C2 H4 119.116 C3 C2 H5 119.116
H4 C2 H5 116.000 H6 C3 H7 116.000

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