return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for PCl- (phosphorus monochloride anion)

1907021335
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   276  
Energy 298.15K   261  
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   271  
HOMO-LUMO Energies HOMO energies   272  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  274  
Internal Coordinates bond lengths bond angles  272 
Products of moments of inertia moments of inertia  262 
Rotational Constants rotational constants  271 
Point Group  275 
Vibrations Vibrational Frequencies vibrations  270 
Vibrational Intensities  263 
Zero-point energies  270 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  173 
Quadrupole quadrupole  168 
Polarizability polarizability  178 
Other results Spin   272  
Number of basis functions   27  
Conformations   1