return to home page

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

All data (experiment and calculated) in the CCCBDB for PCl+ (phosphorus monochloride cation)

INChI
InChI=1S/ClP/c1-2/q+1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   238  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   231  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  232  
Internal Coordinates bond lengths bond angles  232 
Products of moments of inertia moments of inertia  225 
Rotational Constants rotational constants  232 
Point Group  234 
Vibrations Vibrational Frequencies vibrations  231 
Vibrational Intensities  217 
Zero-point energies  231 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   132  
Dipole dipole  136 
Quadrupole quadrupole  136 
Polarizability polarizability  137 
Other results Spin   231  
Number of basis functions   33  
Diagnostics   1  
Conformations   1