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

mPW1PW91/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.8865   0.8865 0.0000 0.0000
C2 0.0000 0.6296 -0.4592   -0.4592 0.6296 0.0000
C3 0.0000 -0.6296 -0.4592   -0.4592 -0.6296 0.0000
H4 0.0000 1.6472 -0.7907   -0.7907 1.6472 0.0000
H5 0.0000 -1.6472 -0.7907   -0.7907 -1.6472 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5
O1 1.4857 1.4857 2.3508 2.3508
C2 1.4857 1.2592 1.0702 2.3008
C3 1.4857 1.2592 2.3008 1.0702
H4 2.3508 1.0702 2.3008 3.2944
H5 2.3508 2.3008 1.0702 3.2944
Maximum atom distance is 3.2944Å 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 64.927 O1 C3 C2 64.927
C2 O1 C3 50.145
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 133.114 O1 C3 H5 133.114
C2 C3 H5 161.958 C3 C2 H4 161.958

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