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

All data (experiment and calculated) in the CCCBDB for PCl (phosphorus chloride)

Other names
Phosphorus chloride;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   507  
Energy 298.15K   250  
Atomization Enthalpy 298.15K x240x
Atomization Enthalpy 0K x430x
Entropy (298.15K) entropy x224x
Entropy at any temperature   224  
Integrated Heat Capacity integrated heat capacity x224x
Heat Capacity (Cp) Heat capacity x224x
Nuclear Repulsion Energy   465  
HOMO-LUMO Energies HOMO energies   453  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x443  
Internal Coordinates bond lengths bond angles x443x
Products of moments of inertia moments of inertia x432x
Rotational Constants rotational constants x445x
Point Group  449 
Vibrations Vibrational Frequencies vibrations x447x
Vibrational Intensities  417 
Zero-point energies x447x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 238  
Electrostatics Atom charges   302  
Dipole dipole  292 
Quadrupole quadrupole  283 
Polarizability polarizability  279 
Other results Spin   172  
Number of basis functions   6  
Diagnostics   6  
Conformations   1