National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 PBr3 (Phosphorus tribromide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 1971Kuc/Shi:2584
Calculated rotational constants for PBr3 (Phosphorus tribromide).

Point Group C3v

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
rPBr 2.220 1 2 1976Hellwege(II/7)
aBrPBr 101 2 1 3 1976Hellwege(II/7)
picture of Phosphorus tribromide

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
P-Br 3

Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.8819
Br2 0.0000 1.9780 -0.1260
Br3 1.7130 -0.9890 -0.1260
Br4 -1.7130 -0.9890 -0.1260

Atom - Atom Distances (Å)

  P1 Br2 Br3 Br4

Calculated geometries for PBr3 (Phosphorus tribromide).
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
1971Kuc/Shi:2584 K Kuchitsu, T Shibata, A Yokozeki, C Matsumura "Molecular Structure of Phosphorus Tribromide as Studied by Gas Electron Diffraction and Microwave Spectroscopy" Inorganic Chemistry 10(11) p 2584 1971 10.1021/ic50105a042
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

Got a better number? Please email us at