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 C2H2O (Oxirene) 1A1 C2V

1910171554
InChI=1S/C2H2O/c1-2-3-1/h1-2H INChIKey=BJEYNNFDAPPGST-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.9489   0.9489 0.0000 0.0000
C2 0.0000 0.6443 -0.4929   -0.4929 0.6443 0.0000
C3 0.0000 -0.6443 -0.4929   -0.4929 -0.6443 0.0000
H4 0.0000 1.6603 -0.8381   -0.8381 1.6603 0.0000
H5 0.0000 -1.6603 -0.8381   -0.8381 -1.6603 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5
O1 1.5792 1.5792 2.4392 2.4392
C2 1.5792 1.2886 1.0731 2.3304
C3 1.5792 1.2886 2.3304 1.0731
H4 2.4392 1.0731 2.3304 3.3207
H5 2.4392 2.3304 1.0731 3.3207
Maximum atom distance is 3.3207Å between atoms H4 and H5.
picture of Oxirene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 65.920 O1 C3 C2 65.920
C2 O1 C3 48.159
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 132.846 O1 C3 H5 132.846
C2 C3 H5 161.234 C3 C2 H4 161.234

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