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

All data (experiment and calculated) in the CCCBDB for F3PO (Phosphoryl fluoride)

Other names
Phosphorus oxyfluoride; Phosphoryl fluoride; Phosphoryl trifluoride; Trifluorophosphorus oxide; Trifluorophosphine oxide;

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   218  
Energy 298.15K   180  
Atomization Enthalpy 298.15K x175x
Atomization Enthalpy 0K x184x
Entropy (298.15K) entropy x179x
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity x179x
Heat Capacity (Cp) Heat capacity x179x
Nuclear Repulsion Energy   198  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x180  
Internal Coordinates bond lengths bond angles x180x
Products of moments of inertia moments of inertia  189 
Rotational Constants rotational constants x194x
Point Group  195 
Vibrations Vibrational Frequencies vibrations x192x
Vibrational Intensities  190 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole x159x
Quadrupole quadrupole  153 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1