return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H6O (2,4-Cyclohexadienone)


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      
Energy 0K   40  
Energy 298.15K   28  
Atomization Enthalpy 298.15K  24 
Atomization Enthalpy 0K  24 
Entropy (298.15K) entropy x23x
Entropy at any temperature   23  
Integrated Heat Capacity integrated heat capacity  23 
Heat Capacity (Cp) Heat capacity  23 
Nuclear Repulsion Energy   40  
HOMO-LUMO Energies HOMO energies   39  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  39  
Internal Coordinates bond lengths bond angles  38 
Products of moments of inertia moments of inertia  37 
Rotational Constants rotational constants  40 
Point Group  41 
Vibrations Vibrational Frequencies vibrations  39 
Vibrational Intensities  39 
Zero-point energies  39 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   32  
Dipole dipole  33 
Quadrupole quadrupole  30 
Polarizability polarizability  33 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1