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

Listing of experimental data for BO (boron monoxide)

Other names
Boron monoxide; Boron oxide;
INChI SMILES IUPAC name
InChI=1/BO/c1-2 [B]=O
State Conformation
2Σ 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 9.81 11.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 6.70 11.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 203.47 0.04 J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.67   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 29.20   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 1885 2007Iri:389      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1885.286 11.694 -0.00952 1.78111 0.016516 939.8885 2007Iri:389

vibrational zero-point energy: 942.6 cm-1
Calculated vibrational frequencies for BO (boron monoxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.78111   2007Iri:389

Calculated rotational constants for BO (boron monoxide).

Product of moments of inertia moments of inertia
9.464677amu Å2   1.571671E-39gm cm2

Geometric Data
picture of boron 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
rBO 1.205   1 2 1979HUB/HER re

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.0000
O2 0.0000 0.0000 1.2045

Atom - Atom Distances bond lengths
Distances in Å
  B1 O2
B1   1.2045
O2 1.2045  

Calculated geometries for BO (boron monoxide).

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

Connectivity
Atom 1 Atom 2
B1 O2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2 1979HUB/HER 2Σ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
13.300 0.500     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
2.832 0.091 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for BO (boron monoxide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BO (boron monoxide).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979  
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
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
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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