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

Listing of experimental data for BrF (Bromine monofluoride)

Other names
Bromine fluoride;
INChI SMILES IUPAC name
InChI=1/BrF/c1-2 BrF 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:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/BrF.html
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

Cartesians
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

Connectivity
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).

References
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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 (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


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