National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
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

Calculated geometries for CH2O2 (Dioxirane).
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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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