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 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).
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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  

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