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

All data (experiment and calculated) in the CCCBDB for C6H8 (1,3,5-Hexatriene, (Z)-)

Other names
1,3,5-Hexatriene, (Z)-; 1,3,5-Hexatriene, cis-; (Z)-1,3,5-Hexatriene; (Z)-CH2=CHCH=CHCH=CH2; cis-1,3,5-Hexatriene; cis-Hexatriene; hexatriene; (Z)-hexa-1,3,5-triene;
INChI
InChI=1/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5-

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   190  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  156 
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity  156 
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles x159x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  177 
Point Group  181 
Vibrations Vibrational Frequencies vibrations x175x
Vibrational Intensities  175 
Zero-point energies x175x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  155 
Quadrupole quadrupole  149 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1