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

All data (experiment and calculated) in the CCCBDB for C6H8 (1,4-Cyclohexadiene)

Other names
1,4-Cyclohexadiene; 1,4-Dihydrobenzene; Cyclohexa-1,4-diene; cyclohexadiene;
INChI
InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2

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 x    
Energy 0K   221  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K x186x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  210 
Point Group  210 
Vibrations Vibrational Frequencies vibrations x207x
Vibrational Intensities  206 
Zero-point energies  207 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   178  
Dipole dipole  162 
Quadrupole quadrupole  153 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1