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 H2POH (Phosphinous acid)


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   853  
Energy 298.15K   20  
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   853  
HOMO-LUMO Energies HOMO energies   760  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  854  
Internal Coordinates bond lengths bond angles  854 
Products of moments of inertia moments of inertia  838 
Rotational Constants rotational constants  854 
Point Group  856 
Vibrations Vibrational Frequencies vibrations x7650x
Vibrational Intensities  764 
Zero-point energies x850x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   495  
Dipole dipole  649 
Quadrupole quadrupole  555 
Polarizability polarizability  498 
Other results Spin   0  
Number of basis functions   66  
Conformations   2 x
2015 06 10 17:36