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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;
INChI
InChI=1/F3P/c1-4(2)3

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   245  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x204x
Atomization Enthalpy 0K x208x
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity x193x
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   211  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x191  
Internal Coordinates bond lengths bond angles x191x
Products of moments of inertia moments of inertia  198 
Rotational Constants rotational constants x203x
Point Group  203 
Vibrations Vibrational Frequencies vibrations x200x
Vibrational Intensities x196x
Zero-point energies x200x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x162x
Quadrupole quadrupole x154x
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1