return to home page

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
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext