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

All data (experiment and calculated) in the CCCBDB for C6F6 (hexafluorobenzene)

Other names
Benzene, hexafluoro-; perfluorobenzene;

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      
Energy 0K   158  
Energy 298.15K   9  
Atomization Enthalpy 298.15K x0x
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   159  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles x159x
Products of moments of inertia moments of inertia  151 
Rotational Constants rotational constants  158 
Point Group  160 
Vibrations Vibrational Frequencies vibrations  157 
Vibrational Intensities  157 
Zero-point energies  157 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   116  
Dipole dipole  115 
Quadrupole quadrupole  113 
Polarizability polarizability  116 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1