return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H5 (phenyl)

Other names

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 x    
Energy 0K   217  
Energy 298.15K   184  
Atomization Enthalpy 298.15K  177 
Atomization Enthalpy 0K x189x
Entropy (298.15K) entropy  174 
Entropy at any temperature   174  
Integrated Heat Capacity integrated heat capacity  174 
Heat Capacity (Cp) Heat capacity x174x
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  176  
Internal Coordinates bond lengths bond angles  176 
Products of moments of inertia moments of inertia  189 
Rotational Constants rotational constants  197 
Point Group  207 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  187 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  89 
Other results Spin   201  
Number of basis functions   34  
Diagnostics   2  
Conformations   1