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

All data (experiment and calculated) in the CCCBDB for C6H6O (2,5-Cyclohexadienone)

INChI
InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2

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   28  
Energy 298.15K   26  
Atomization Enthalpy 298.15K  24 
Atomization Enthalpy 0K  24 
Entropy (298.15K) entropy  23 
Entropy at any temperature   23  
Integrated Heat Capacity integrated heat capacity  23 
Heat Capacity (Cp) Heat capacity  23 
Nuclear Repulsion Energy   28  
HOMO-LUMO Energies HOMO energies   28  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  27  
Internal Coordinates bond lengths bond angles  27 
Products of moments of inertia moments of inertia  27 
Rotational Constants rotational constants  28 
Point Group  29 
Vibrations Vibrational Frequencies vibrations  28 
Vibrational Intensities  28 
Zero-point energies  28 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   26  
Dipole dipole  26 
Quadrupole quadrupole  26 
Polarizability polarizability  26 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1