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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
A B C
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
Br11.68901.77401.77401.77401.7740
F21.68902.33602.33602.33602.3360
F31.77402.33602.49853.53342.4985
F41.77402.33602.49852.49853.5334
F51.77402.33603.53342.49852.4985
F61.77402.33602.49853.53342.4985

Calculated geometries for BrF5 (bromine pentafluoride).
References
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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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