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   248  
Energy 298.15K   11  
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   243  
HOMO-LUMO Energies HOMO energies   241  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  242  
Internal Coordinates bond lengths bond angles  242 
Products of moments of inertia moments of inertia  233 
Rotational Constants rotational constants  241 
Point Group  244 
Vibrations Vibrational Frequencies vibrations  240 
Vibrational Intensities  226 
Zero-point energies  240 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole  141 
Quadrupole quadrupole  139 
Polarizability polarizability  143 
Other results Spin   241  
Number of basis functions   6  
Diagnostics   1  
Conformations   1