return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for PH2 (Phosphino radical)

1907021335
Other names
Phosphino; Phosphino radical;
INChI
InChI=1S/H2P/h1H2

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   252  
Energy 298.15K   237  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K x180x
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   214  
HOMO-LUMO Energies HOMO energies   218  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x201  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia x196x
Rotational Constants rotational constants x201x
Point Group  202 
Vibrations Vibrational Frequencies vibrations fun. 197x
Vibrational Intensities  256 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   122  
Dipole dipole  127 
Quadrupole quadrupole  129 
Polarizability polarizability  184 
Other results Spin   130  
Number of basis functions   30  
Conformations   1