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

Listing of experimental data for BBr (Boron monobromide)

INChI SMILES IUPAC name
InChI=1S/BBr/c1-2 [B]Br
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 234.30   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 224.96   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 32.63   J K-1 mol-1 webbook
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 684 webbook      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
684.31 3.52 0.4894 0.0035 webbook

vibrational zero-point energy: 342.2 cm-1
Calculated vibrational frequencies for BBr (Boron monobromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.48940   webbook Be

Calculated rotational constants for BBr (Boron monobromide).

Product of moments of inertia moments of inertia
34.44551amu Å2   5.7199E-39gm cm2

Geometric Data
picture of Boron monobromide

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
rBBr 1.888 0.000 1 2 webbook

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.0000
Br2 0.0000 0.0000 1.8880

Atom - Atom Distances bond lengths
Distances in Å
  B1 Br2
B1   1.8880
Br2 1.8880  

Calculated geometries for BBr (Boron monobromide).

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

Connectivity
Atom 1 Atom 2
B1 Br2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for BBr (Boron monobromide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BBr (Boron monobromide).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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