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

Listing of experimental data for BrCl (Bromine monochloride)

Other names
Bromine chloride; Bromochloride;
INChI SMILES IUPAC name
InChI=1/BrCl/c1-2 BrCl Bromine chloride
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 14.79 0.16 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 22.23 0.16 kJ mol-1 Gurvich
Entropy (298.15K) entropy 240.05   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 9.41   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 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) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 444 NISTdiatomic       omega e
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 monochloride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/BrCl.html
Rotational Constants (cm-1) rotational constants
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 monochloride).

Product of moments of inertia moments of inertia
110.5613amu Å2   1.835943E-38gm cm2

Geometric Data
picture of Bromine monochloride

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 bond lengths
Distances in Å
  Br1 Cl2
Br1   2.1360
Cl2 2.1360  

Calculated geometries for BrCl (Bromine monochloride).

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. reference
11.100 0.200     webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
0.519 NISTdiatomic  

Calculated electric dipole moments for BrCl (Bromine monochloride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BrCl (Bromine monochloride).

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


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