return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for PH (phosphorus monohydride)

1907021335
Other names
Phosphinidene;
INChI
InChI=1S/HP/h1H

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   1081  
Energy 298.15K   1011  
Atomization Enthalpy 298.15K x52x
Atomization Enthalpy 0K x237x
Entropy (298.15K) entropy x43x
Entropy at any temperature   43  
Integrated Heat Capacity integrated heat capacity x43x
Heat Capacity (Cp) Heat capacity x43x
Nuclear Repulsion Energy   1044  
HOMO-LUMO Energies HOMO energies   933  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x996  
Internal Coordinates bond lengths bond angles x996x
Products of moments of inertia moments of inertia x1016x
Rotational Constants rotational constants x1030x
Point Group  1039 
Vibrations Vibrational Frequencies vibrations fun. har.992x
Vibrational Intensities  1092 
Zero-point energies  992 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 344  
Electrostatics Atom charges   609  
Dipole dipole  733 
Quadrupole quadrupole  635 
Polarizability polarizability  620 
Other results Spin   709  
Number of basis functions   78  
Conformations   1