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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page

II.A.3. (XII.A.1.)

Listing of experimental geometry data for PO2 (Phosphorus dioxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
3.48598 0.28681 0.26423
Rotational Constants from 1985Kaw/Sai:4893
Calculated rotational constants for PO2 (Phosphorus dioxide).

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
rPO 1.467 1 2 1985Kaw/Sai:4893 r0 structure
aOPO 135.28 2 1 3 1985Kaw/Sai:4893 r0 structure
picture of Phosphorus dioxide

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.2879
O2 0.0000 1.3563 -0.2699
O3 0.0000 -1.3563 -0.2699

Atom - Atom Distances (Å)

  P1 O2 O3

Calculated geometries for PO2 (Phosphorus dioxide).
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
squib reference DOI
1985Kaw/Sai:4893 K Kawaguchi, S Saito, E Hirota "Far-Infrared laser magnetic resonance detection and microwave spectroscopy of the PO2 radical" J. Chem. Phys. 82(11), 1985, 4893 10.1063/1.448661

Got a better number? Please email us at