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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   523  
Energy 298.15K   261  
Atomization Enthalpy 298.15K x250x
Atomization Enthalpy 0K x441x
Entropy (298.15K) entropy x232x
Entropy at any temperature   232  
Integrated Heat Capacity integrated heat capacity x232x
Heat Capacity (Cp) Heat capacity x232x
Nuclear Repulsion Energy   485  
HOMO-LUMO Energies HOMO energies   464  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x459  
Internal Coordinates bond lengths bond angles x459x
Products of moments of inertia moments of inertia x452x
Rotational Constants rotational constants x465x
Point Group  469 
Vibrations Vibrational Frequencies vibrations x463x
Vibrational Intensities  428 
Zero-point energies x463x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 242  
Electrostatics Atom charges   310  
Dipole dipole  294 
Quadrupole quadrupole  290 
Polarizability polarizability  282 
Other results Spin   182  
Number of basis functions   6  
Diagnostics   6  
Conformations   1