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

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II.A.1. (XV.A.)

Listing of experimental data for BrF (Bromine monofluoride)

Other names
Bromine fluoride;
State Conformation
1Σ C*V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -58.85 1.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -51.20 1.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 228.99   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.02   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 32.96   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 670 NISTdiatomic       omega e
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
669.679 3.863 0.3558494 NISTDiatomic

vibrational zero-point energy: 334.8 cm-1
Calculated vibrational frequencies for BrF (Bromine monofluoride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.35585   NISTdiatomic

Calculated rotational constants for BrF (Bromine monofluoride).

Product of moments of inertia moments of inertia
47.37293amu Å2   7.866583E-39gm cm2
Geometric Data
picture of Bromine monofluoride

Point Group C∞v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rFBr 1.759 0.000 1 2 NISTdiatomic re


Atom x (Å) y (Å) z (Å)
Br1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.7589

Atom - Atom Distances bond lengths
Distances in Å

  Br1 F2
Br1   1.7589
F2 1.7589  

Calculated geometries for BrF (Bromine monofluoride).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Br 1


Atom 1 Atom 2
Br1 F2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.860       webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.422 NISTdiatomic  

Calculated electric dipole moments for BrF (Bromine monofluoride).
Electric quadrupole moment quadrupole
Quadrupole (D Å) Reference comment
xx yy zz
-0.460 -0.460 0.910 1974Hel/Hel(II/6) 0.91+-1.01

Calculated electric quadrupole moments for BrF (Bromine monofluoride).

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squib reference DOI
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.  
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
NISTdiatomic NIST Diatomic Spectral Database (  
webbook NIST Chemistry Webbook (  

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