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 BrF5 (bromine pentafluoride)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.10338 0.10338  
Rotational Constants from Gurvich
Calculated rotational constants for BrF5 (bromine pentafluoride).

Point Group C4v

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
rFBr 1.689 1 2 Gurvich axial
rFBr 1.774 1 3 Gurvich equitorial
aFBrF 84.8 2 1 3 Gurvich axial to equitorial
aFBrF 89.53 3 1 4 Gurvich equitorial to equitorial
picture of bromine pentafluoride

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Br 5

Atom x (Å) y (Å) z (Å)
Br1 0.0000 0.0000 0.2624
F2 0.0000 0.0000 -1.4266
F3 0.0000 1.7667 0.1016
F4 -1.7667 0.0000 0.1016
F5 0.0000 -1.7667 0.1016
F6 1.7667 0.0000 0.1016

Atom - Atom Distances (Å)

  Br1 F2 F3 F4 F5 F6

Calculated geometries for BrF5 (bromine pentafluoride).
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
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 10.1351/pac198961061027

Got a better number? Please email us at