return to home page

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

All data (experiment and calculated) in the CCCBDB for PCl- (phosphorus monochloride anion)


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      
Energy 0K   249  
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   245  
HOMO-LUMO Energies HOMO energies   243  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  244  
Internal Coordinates bond lengths bond angles  244 
Products of moments of inertia moments of inertia  235 
Rotational Constants rotational constants  243 
Point Group  246 
Vibrations Vibrational Frequencies vibrations  242 
Vibrational Intensities  228 
Zero-point energies  242 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   132  
Dipole dipole  143 
Quadrupole quadrupole  141 
Polarizability polarizability  144 
Other results Spin   243  
Number of basis functions   6  
Diagnostics   1  
Conformations   1