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 PSe (Phosphorus monoselenide)

1907021335
Other names
Selenium phosphide;
INChI
InChI=1S/PSe/c1-2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   543  
Energy 298.15K   518  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   521  
HOMO-LUMO Energies HOMO energies   475  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  536  
Internal Coordinates bond lengths bond angles  536 
Products of moments of inertia moments of inertia  529 
Rotational Constants rotational constants  536 
Point Group  544 
Vibrations Vibrational Frequencies vibrations  536 
Vibrational Intensities  480 
Zero-point energies  536 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   330  
Dipole dipole  435 
Quadrupole quadrupole  358 
Polarizability polarizability  321 
Other results Spin   543  
Number of basis functions   29  
Conformations   1