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

Listing of experimental data for PF (phosphorus monofluoride)

Other names
Phosphorus fluoride; Phosphorus monofluoride;
INChI SMILES IUPAC name
InChI=1/FP/c1-2 [P]F
State Conformation
3Σ 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 -52.25 20.90 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -51.33 20.90 kJ mol-1 JANAF
Entropy (298.15K) entropy 224.97 0.04 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 8.86   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 31.50   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 847 1992HAS/AND79      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
846.75 4.489 0.019 0.5667427 0.00456 422.411 2007Iri:389

vibrational zero-point energy: 423.4 cm-1
Calculated vibrational frequencies for PF (phosphorus monofluoride).
More spectroscopic constants are available at the NIST Physics Laboratory website:
http://physics.nist.gov/PhysRefData/MolSpec/Diatomic/Html/Tables/PF.html
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.56650   1979HUB/HER

Calculated rotational constants for PF (phosphorus monofluoride).

Product of moments of inertia moments of inertia
29.75751amu Å2   4.941428E-39gm cm2

Geometric Data
picture of phosphorus 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
rPF 1.593   1 2 NISTdiatomic r0

Cartesians
Atom x (Å) y (Å) z (Å)
P1 0.0000 0.0000 0.0000
F2 0.0000 0.0000 1.5897

Atom - Atom Distances bond lengths
Distances in Å
  P1 F2
P1   1.5897
F2 1.5897  

Calculated geometries for PF (phosphorus monofluoride).

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

Connectivity
Atom 1 Atom 2
P1 F2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 3 1979HUB/HER 3Σ
7090.43 2 1979HUB/HER 1Δ

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.600 0.010 9.740 0.010 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for PF (phosphorus monofluoride).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for PF (phosphorus monofluoride).

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  
1992HAS/AND79 HASSANZADEH P, ANDREWS L,MATRIX REACTIONS OF SULFUR-ATOMS AND FLUORINE - INFRARED-SPECTRA OF SF, SF2, AND SF3 IN SOLID ARGON,J. Chem. Phys. 96, 79-84,1992 10.1021/j100180a018
2007Iri:389 KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 10.1063/1.2436891
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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


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