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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   175  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  156 
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles x144x
Products of moments of inertia moments of inertia  160 
Rotational Constants rotational constants  163 
Point Group  166 
Vibrations Vibrational Frequencies vibrations x162x
Vibrational Intensities  162 
Zero-point energies x162x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  146 
Quadrupole quadrupole  142 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1