return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for BrCl (Bromine monochloride)

22 02 02 11 45
Other names
Bromine chloride; Bromochloride;
INChI INChIKey SMILES IUPAC name
InChI=1S/BrCl/c1-2 CODNYICXDISAEA-UHFFFAOYSA-N 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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 Σ 441 444 NISTdiatomic      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
444.322 1.856 0.1524731 NISTDiatomic

vibrational zero-point energy: 220.3 cm-1 (from fundamental vibrations)
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 79Br35Cl 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
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1Σ C∞v True 0.000 0.000 0.519 0.519 1978Nai/Hoe:153-156 MW +-0.004 μ0 C∞v 1 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for BrCl (Bromine monochloride).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1Σ C∞v True       C∞v 1 1

Calculated electric quadrupole moments for BrCl (Bromine monochloride).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1978Nai/Hoe:153-156 KPR Nair, J Hoeft, E Tiemann "Electric dipole moment of BrCl" Chem. Phys. Lett. 58(1), 1978, 153-156 10.1016/0009-2614(78)80337-6
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html) 10.18434/T4T59X
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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


Browse
PreviousNext