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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;
INChI
InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2

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   181  
Energy 298.15K   161  
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   177  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles x160x
Products of moments of inertia moments of inertia x166x
Rotational Constants rotational constants x170x
Point Group  178 
Vibrations Vibrational Frequencies vibrations  167 
Vibrational Intensities  167 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   121  
Dipole dipole x118x
Quadrupole quadrupole  117 
Polarizability polarizability  62 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1