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

All data (experiment and calculated) in the CCCBDB for PF5 (Phosphorus pentafluoride)

Other names
Phosphorane, pentafluoro-; Phosphorus fluoride; Phosphorus pentafluoride; Phosphorus(V) fluoride; UN 2198; pentafluorophosphorane;
INChI
InChI=1/F5P/c1-6(2,3,4)5

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   199  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x166x
Atomization Enthalpy 0K x169x
Entropy (298.15K) entropy x169x
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity x169x
Heat Capacity (Cp) Heat capacity x169x
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x166  
Internal Coordinates bond lengths bond angles x166x
Products of moments of inertia moments of inertia x178x
Rotational Constants rotational constants x183x
Point Group  183 
Vibrations Vibrational Frequencies vibrations x179x
Vibrational Intensities  178 
Zero-point energies x179x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole x151x
Quadrupole quadrupole  144 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1