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

All data (experiment and calculated) in the CCCBDB for C6H10 (cyclohexene)

Other names
Benzene tetrahydride; Cyclohex-1-ene; UN 2256; Cykloheksen; Benzene, tetrahydro-; 1,2,3,4-Tetrahydrobenzene; 1-Cyclohexene; Tetrahydrobenzene; Hexanaphthylene; cyclohexene;

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   201  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K  158 
Entropy (298.15K) entropy x149x
Entropy at any temperature   149  
Integrated Heat Capacity integrated heat capacity  149 
Heat Capacity (Cp) Heat capacity x149x
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles x178x
Products of moments of inertia moments of inertia x185x
Rotational Constants rotational constants x190x
Point Group  198 
Vibrations Vibrational Frequencies vibrations  185 
Vibrational Intensities  185 
Zero-point energies  185 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   131  
Dipole dipole x132x
Quadrupole quadrupole  129 
Polarizability polarizability  73 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1