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

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

Other names
phenyl;
INChI
InChI=1/C6H5/c1-2-4-6-5-3-1/h1-5H

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 x    
Energy 0K   205  
Energy 298.15K   183  
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   195  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles  164 
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  186 
Point Group  195 
Vibrations Vibrational Frequencies vibrations x179x
Vibrational Intensities  177 
Zero-point energies  179 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  144 
Quadrupole quadrupole  141 
Polarizability polarizability  82 
Other results Spin   189  
Number of basis functions   27  
Diagnostics   2  
Conformations   1