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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;
INChI
InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   148  
Energy 298.15K   7  
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   149  
HOMO-LUMO Energies HOMO energies   149  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  149  
Internal Coordinates bond lengths bond angles x149x
Products of moments of inertia moments of inertia  143 
Rotational Constants rotational constants  148 
Point Group  150 
Vibrations Vibrational Frequencies vibrations  148 
Vibrational Intensities  148 
Zero-point energies  148 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   111  
Dipole dipole  111 
Quadrupole quadrupole  111 
Polarizability polarizability  111 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1