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Experimental data for BrO (Bromine monoxide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/BrO/c1-2 FMSOWMGJJIHFTQ-UHFFFAOYSA-N Br[O]
State Conformation
2Π 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
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 716 726 NISTdiatomic      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
726 4.92 0.4296066 NISTDiatomic

vibrational zero-point energy: 358.1 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for BrO (Bromine monoxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.42961   NISTdiatomic Be

Calculated rotational constants for BrO (Bromine monoxide).
Product of moments of inertia moments of inertia
39.23969amu Å2   6.516006E-39gm cm2
Geometric Data
picture of Bromine monoxide

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
rOBr 1.718   1 2 NISTdiatomic re

Cartesians
Atom x (Å) y (Å) z (Å)
Br1 0.0000 0.0000 0.0000
O2 0.0000 0.0000 1.7177

Atom - Atom Distances bond lengths
Distances in Å
  Br1 O2
Br1   1.7177
O2 1.7177  

Calculated geometries for BrO (Bromine monoxide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O-Br 1

Connectivity
Atom 1 Atom 2
Br1 O2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2Π
967.9831 2 1981McK:43

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.460 0.020     2000Dyk/Gam:6262-6274

Electron Affinity (eV)
Electron Affinity unc. reference
2.353 0.006 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 2Π C∞v True     1.610 1.610 1971Byf/Car:271   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 BrO (Bromine monoxide).
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 2Π C∞v True       C∞v 1 1

Calculated electric quadrupole moments for BrO (Bromine monoxide).

References
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squib reference DOI
1971Byf/Car:271 CR Byfleet, A Carrington, DK Russell, "Electric dipole moments of open-shell diatomic molceules" Molecular Physics 1971, 20(2), 271-277 10.1080/00268977100100251
1981McK:43 ARW McKellar "Laser Magnetic Resonance Spectrum of BrO (2PI1/2 <- 2PI3/2)" J. Mol. Spect. 86, 43-54 (1981) 10.1016/0022-2852(81)90104-1
2000Dyk/Gam:6262-6274 JM Dyke, SD Gamblin, N Hooper, EPF Lee, A Morris, DKW Mok, FT Chau "A study of the BrO and BrO2 radicals with vacuum ultraviolet photoelectron spectroscopy" J. Chem. Phys. 112, 6262 (2000) 10.1063/1.481271
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

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