return to home page

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

All data (experiment and calculated) in the CCCBDB for CP (Carbon monophosphide)

Other names
Carbon phosphide;
INChI
InChI=1/CP/c1-2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   266  
Energy 298.15K   239  
Atomization Enthalpy 298.15K x233x
Atomization Enthalpy 0K x252x
Entropy (298.15K) entropy x228x
Entropy at any temperature   228  
Integrated Heat Capacity integrated heat capacity x228x
Heat Capacity (Cp) Heat capacity x228x
Nuclear Repulsion Energy   236  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x199  
Internal Coordinates bond lengths bond angles x199x
Products of moments of inertia moments of inertia x211x
Rotational Constants rotational constants x215x
Point Group  220 
Vibrations Vibrational Frequencies vibrations x214x
Vibrational Intensities  199 
Zero-point energies x214x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole  145 
Quadrupole quadrupole  150 
Polarizability polarizability  139 
Other results Spin   169  
Number of basis functions   32  
Diagnostics   4  
Conformations   1