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)	14.79	0.16	kJ mol-1	Gurvich
Hfg(0K)	22.23	0.16	kJ mol-1	Gurvich
Entropy (298.15K)	240.05		J K-1 mol-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	9.41		kJ mol-1	Gurvich
Heat Capacity (298.15K)	35.01		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
444.322	1.856					NISTDiatomic

vibrational zero-point energy: 222.2 cm^-1
Calculated vibrational frequencies for BrCl^- (bromine chloride anion).

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

A	B	C	reference	comment
	0.15247	0.15247	NISTdiatomic	79Br 35Cl Be

Calculated rotational constants for BrCl^- (bromine chloride anion).

Product of moments of inertia
110.5613	amu Å2		1.835943E-38	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
rClBr	2.136	0.000	1	2			NISTdiatomic	re

Cartesians

Atom	x (Å)	y (Å)	z (Å)
Br1	0.0000	0.0000	0.0000
Cl2	0.0000	0.0000	2.1360

Atom - Atom Distances
Distances in Å

	Br1	Cl2
Br1		2.1360
Cl2	2.1360

Calculated geometries for BrCl^- (bromine chloride anion).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
Cl-Br	1

Connectivity

Atom 1	Atom 2
Br1	Cl2

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
11.100	0.200					webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment

Dipole (Debye)	Reference	comment
0.519	NISTdiatomic

Calculated electric dipole moments for BrCl^- (bromine chloride anion).
Electric quadrupole moment
Calculated electric quadrupole moments for BrCl^- (bromine chloride anion).

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	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