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

Listing of experimental data for BF (Boron monofluoride)

Other names
Fluoroborane;
INChI SMILES IUPAC name
InChI=1/BF/c1-2 [B]F
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 -106.94 10.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation -110.00 10.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 200.45   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.69   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 29.59   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 1402 VEEL5      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
1402.159 11.82106 0.051595 1.516744 1.904848E-02 698.4417 2007Iri:389

vibrational zero-point energy: 701.1 cm-1
Calculated vibrational frequencies for BF (Boron monofluoride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/BF.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.51674   1995Zha/Guo:82

Calculated rotational constants for BF (Boron monofluoride).

Product of moments of inertia moments of inertia
11.11435amu Å2   1.845611E-39gm cm2

Geometric Data
picture of Boron monofluoride

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
rBF 1.267 0.000 1 2 NISTdiatomic r0 B(11)

Cartesians
Atom x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.2669

Atom - Atom Distances bond lengths
Distances in Å
  B1 F2
B1   1.2669
F2 1.2669  

Calculated geometries for BF (Boron monofluoride).

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

Connectivity
Atom 1 Atom 2
B1 F2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Σ
29144.3 6 Gurvich
51157.94 2 Gurvich

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
11.120 0.010     Webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
0.500 1971Lov/Joh:41 +- 0.2

Calculated electric dipole moments for BF (Boron monofluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for BF (Boron monofluoride).

References
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squib reference DOI
1971Lov/Joh:41 FJ Lovas, DR Johnson "Microwave Spectrum of BF" J. Chem. Phys. 55(1), 41, 1971 10.1063/1.1675537
1995Zha/Guo:82 K-Q Zhang, B Guo, V Braun, M Dulick, PF Bernath "Ifrared Emission Spectroscopy of BF and AlF" J. Mol. SPectr.170, 82-93 (1995) 10.1006/jmsp.1995.1058
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
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)  
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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


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