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 P2H4 (H2PPH2)

Other names

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 x    
Energy 0K   275  
Energy 298.15K   230  
Atomization Enthalpy 298.15K  225 
Atomization Enthalpy 0K x230x
Entropy (298.15K) entropy  213 
Entropy at any temperature   213  
Integrated Heat Capacity integrated heat capacity  213 
Heat Capacity (Cp) Heat capacity  213 
Nuclear Repulsion Energy   235  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x208  
Internal Coordinates bond lengths bond angles x208x
Products of moments of inertia moments of inertia  215 
Rotational Constants rotational constants  219 
Point Group  221 
Vibrations Vibrational Frequencies vibrations x2580x
Vibrational Intensities  214 
Zero-point energies x215x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   173  
Dipole dipole  170 
Quadrupole quadrupole  162 
Polarizability polarizability  156 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36