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

All data (experiment and calculated) in the CCCBDB for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)

Other names

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   224  
Energy 298.15K   200  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K  186 
Entropy (298.15K) entropy  185 
Entropy at any temperature   185  
Integrated Heat Capacity integrated heat capacity  185 
Heat Capacity (Cp) Heat capacity  185 
Nuclear Repulsion Energy   220  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  204  
Internal Coordinates bond lengths bond angles  204 
Products of moments of inertia moments of inertia  209 
Rotational Constants rotational constants  216 
Point Group  216 
Vibrations Vibrational Frequencies vibrations  212 
Vibrational Intensities  211 
Zero-point energies  212 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x155x
Quadrupole quadrupole  150 
Polarizability polarizability  157 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1