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 CH2PH (H2CPH)

Other names
Phosphethene; methylenephosphine;

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   494  
Energy 298.15K   26  
Atomization Enthalpy 298.15K  14 
Atomization Enthalpy 0K x19x
Entropy (298.15K) entropy  10 
Entropy at any temperature   10  
Integrated Heat Capacity integrated heat capacity  10 
Heat Capacity (Cp) Heat capacity  10 
Nuclear Repulsion Energy   471  
HOMO-LUMO Energies HOMO energies   408  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  459  
Internal Coordinates bond lengths bond angles x459x
Products of moments of inertia moments of inertia x452x
Rotational Constants rotational constants x460x
Point Group  475 
Vibrations Vibrational Frequencies vibrations  4095 
Vibrational Intensities  569 
Zero-point energies  455 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   258  
Dipole dipole x306x
Quadrupole quadrupole  301 
Polarizability polarizability  264 
Other results Spin   0  
Number of basis functions   34  
Conformations   1  
2015 06 10 17:36