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

All data (experiment and calculated) in the CCCBDB for C6H8 (cis-2,3,4-Hexatriene)

Other names
(Z)-CH3CH=C=C=CHCH3; hexatriene; (Z)-hexa-2,3,4-triene;
INChI
InChI=1/C6H8/c1-3-5-6-4-2/h3-4H,1-2H3/b4-3-

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   185  
Energy 298.15K   159  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity  152 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  175 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  150 
Quadrupole quadrupole  143 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   2  
Conformations   1