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)	-58.85	1.00	kJ mol-1	Gurvich
Hfg(0K)	-51.20	1.00	kJ mol-1	Gurvich
Entropy (298.15K)	228.99		J K-1 mol-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	9.02		kJ mol-1	Gurvich
Heat Capacity (298.15K)	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)

Mode Number	Symmetry	Frequency (cm-1)	Frequency Reference	Intensity (km mol-1)	Int. unc.	Intensity Reference	Comment

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 fluoride anion).

Rotational Constants (cm^-1)
See section I.F.4 to change rotational constant units

A	B	C	reference	comment
	0.35585		NISTdiatomic

Calculated rotational constants for BrF^- (bromine fluoride anion).

Product of moments of inertia
47.37293	amu Å2		7.866583E-39	gm cm2

Geometric Data

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
Distances in Å

	Br1	F2
Br1		1.7589
F2	1.7589

Calculated geometries for BrF^- (bromine fluoride anion).

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.	Electron Affinity	E.A. unc.	reference
11.860						webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment

Dipole (Debye)	Reference	comment
1.422	NISTdiatomic

Calculated electric dipole moments for BrF^- (bromine fluoride anion).
Electric quadrupole moment

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 fluoride anion).

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