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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH2O2 (Dioxirane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.96656 0.83579 0.49300
Rotational Constants from 1978Sue/Lov:5117
Calculated rotational constants for CH2O2 (Dioxirane).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.090 1 2 1978Sue/Lov:5117 rs
rCO 1.388 1 4 1978Sue/Lov:5117 rs
rOO 1.516 4 5 1978Sue/Lov:5117 rs
aHCH 117.32 2 1 3 1978Sue/Lov:5117
aOCO 66.19 4 1 5 1978Sue/Lov:5117
aCOO 56.91 1 4 5 1978Sue/Lov:5117 by symmetry
aHCO 115.83 2 1 4 1978Sue/Lov:5117 from symmetry
picture of Dioxirane

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
C-O 2
O-O 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.7278
H2 0.9312 0.0000 1.2949
H3 -0.9312 0.0000 1.2949
O4 0.0000 0.7579 -0.4348
O5 0.0000 -0.7579 -0.4348

Atom - Atom Distances (Å)

  C1 H2 H3 O4 O5
C11.09031.09031.38781.3878
H21.09031.86252.10562.1056
H31.09031.86252.10562.1056
O41.38782.10562.10561.5158
O51.38782.10562.10561.5158

Calculated geometries for CH2O2 (Dioxirane).
References
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squib reference DOI
1978Sue/Lov:5117 RD Suenram, FJ Lovas "Dioxirane. Its Synthesis, Microwave Spectrum, Structure, and Dipole Moment" J. Am. Chem. Soc.100, 5117, 1978 10.1021/ja00484a034

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