National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

All data (experiment and calculated) in the CCCBDB for PS+ (phosphorus monosulfide cation)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   259  
Energy 298.15K   11  
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   253  
HOMO-LUMO Energies HOMO energies   245  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  253  
Internal Coordinates bond lengths bond angles  253 
Products of moments of inertia moments of inertia  235 
Rotational Constants rotational constants  243 
Point Group  255 
Vibrations Vibrational Frequencies vibrations x244x
Vibrational Intensities  234 
Zero-point energies x244x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  149 
Quadrupole quadrupole  146 
Polarizability polarizability  150 
Other results Spin   11  
Number of basis functions   49  
Conformations   1  
2015 06 10 17:36