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

All data (experiment and calculated) in the CCCBDB for HCP (HCP)

Other names
CHP; Methinophosphide; Phosphaethyne; methylidynephosphine;

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   263  
Energy 298.15K   236  
Atomization Enthalpy 298.15K x230x
Atomization Enthalpy 0K x232x
Entropy (298.15K) entropy x220x
Entropy at any temperature   220  
Integrated Heat Capacity integrated heat capacity x220x
Heat Capacity (Cp) Heat capacity x220x
Nuclear Repulsion Energy   228  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia x204x
Rotational Constants rotational constants x209x
Point Group  210 
Vibrations Vibrational Frequencies vibrations x208x
Vibrational Intensities  199 
Zero-point energies x208x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole x158x
Quadrupole quadrupole  151 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   6  
Conformations   1