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

All data (experiment and calculated) in the CCCBDB for C6H10O (cyclohexanone)

INChI
InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

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   203  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x155x
Atomization Enthalpy 0K  158 
Entropy (298.15K) entropy x153x
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity x153x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   135  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x191x
Rotational Constants rotational constants x197x
Point Group  198 
Vibrations Vibrational Frequencies vibrations  194 
Vibrational Intensities  194 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   129  
Dipole dipole x135x
Quadrupole quadrupole  130 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1