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 CH2O2 (Dioxirane) 1A1 C2V

1910171554
InChI=1S/CH2O2/c1-2-3-1/h1H2 INChIKey=ASQQEOXYFGEFKQ-UHFFFAOYSA-N

BLYP/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7372   0.7372 0.0000 0.0000
H2 0.9315 0.0000 1.3145   1.3145 0.9315 0.0000
H3 -0.9315 0.0000 1.3145   1.3145 -0.9315 0.0000
O4 0.0000 0.7677 -0.4408   -0.4408 0.0000 0.7677
O5 0.0000 -0.7677 -0.4408   -0.4408 0.0000 -0.7677
Atom - Atom Distances (Å)
  C1 H2 H3 O4 O5
C1 1.0959 1.0959 1.4061 1.4061
H2 1.0959 1.8630 2.1303 2.1303
H3 1.0959 1.8630 2.1303 2.1303
O4 1.4061 2.1303 2.1303 1.5355
O5 1.4061 2.1303 2.1303 1.5355
Maximum atom distance is 2.1303Å between atoms H2 and O4.
picture of Dioxirane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 O5 56.905 C1 O5 O4 56.905
O4 C1 O5 66.189
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 116.424 H2 C1 O4 116.188
H2 C1 O5 116.188 H3 C1 O4 116.188
H3 C1 O5 116.188

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