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 CP (Carbon monophosphide)

Other names
Carbon phosphide;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   234  
Energy 298.15K   190  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K x199x
Entropy (298.15K) entropy x180x
Entropy at any temperature   180  
Integrated Heat Capacity integrated heat capacity x180x
Heat Capacity (Cp) Heat capacity x180x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x175  
Internal Coordinates bond lengths bond angles x175x
Products of moments of inertia moments of inertia x178x
Rotational Constants rotational constants x181x
Point Group  188 
Vibrations Vibrational Frequencies vibrations x181x
Vibrational Intensities  221 
Zero-point energies x181x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   119  
Dipole dipole  119 
Quadrupole quadrupole  123 
Polarizability polarizability  113 
Other results Spin   141  
Number of basis functions   15  
Conformations   1  
2015 06 10 17:36