National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for PF (phosphorus monofluoride)

Other names
Phosphorus fluoride; Phosphorus monofluoride;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   498  
Energy 298.15K   213  
Atomization Enthalpy 298.15K x203x
Atomization Enthalpy 0K x388x
Entropy (298.15K) entropy x186x
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity x186x
Heat Capacity (Cp) Heat capacity x186x
Nuclear Repulsion Energy   457  
HOMO-LUMO Energies HOMO energies   448  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x439  
Internal Coordinates bond lengths bond angles x439x
Products of moments of inertia moments of inertia x425x
Rotational Constants rotational constants x437x
Point Group  444 
Vibrations Vibrational Frequencies vibrations x445x
Vibrational Intensities  457 
Zero-point energies x439x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 257  
Electrostatics Atom charges   274  
Dipole dipole  281 
Quadrupole quadrupole  278 
Polarizability polarizability  265 
Other results Spin   146  
Number of basis functions   16  
Conformations   1  
2015 06 10 17:36