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 PF3 (Phosphorus trifluoride)

Other names
Phosphorous fluoride; Phosphorous-trifluoride-; Phosphorus fluoride; Phosphorus trifluoride; Phosphorus(III) fluoride; TL 75; Trifluorophosphine; Trifluorophosphane;

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   267  
Energy 298.15K   199  
Atomization Enthalpy 298.15K x192x
Atomization Enthalpy 0K x195x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   231  
HOMO-LUMO Energies HOMO energies   224  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x213  
Internal Coordinates bond lengths bond angles x213x
Products of moments of inertia moments of inertia  220 
Rotational Constants rotational constants x224x
Point Group  224 
Vibrations Vibrational Frequencies vibrations x1326x
Vibrational Intensities x236x
Zero-point energies x221x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x192x
Quadrupole quadrupole x174x
Polarizability polarizability x157x
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36