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

All data (experiment and calculated) in the CCCBDB for PH2 (Phosphino radical)

Other names
Phosphino; Phosphino radical;

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   304  
Energy 298.15K   264  
Atomization Enthalpy 298.15K x259x
Atomization Enthalpy 0K x269x
Entropy (298.15K) entropy x247x
Entropy at any temperature   247  
Integrated Heat Capacity integrated heat capacity x247x
Heat Capacity (Cp) Heat capacity x247x
Nuclear Repulsion Energy   265  
HOMO-LUMO Energies HOMO energies   257  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x238  
Internal Coordinates bond lengths bond angles x238x
Products of moments of inertia moments of inertia x241x
Rotational Constants rotational constants x246x
Point Group  247 
Vibrations Vibrational Frequencies vibrations x244x
Vibrational Intensities  220 
Zero-point energies  244 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole  164 
Quadrupole quadrupole  165 
Polarizability polarizability  150 
Other results Spin   168  
Number of basis functions   7  
Diagnostics   6  
Conformations   1