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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   170  
Energy 298.15K   158  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity  152 
Nuclear Repulsion Energy   162  
HOMO-LUMO Energies HOMO energies   157  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  156 
Rotational Constants rotational constants  160 
Point Group  160 
Vibrations Vibrational Frequencies vibrations  160 
Vibrational Intensities  159 
Zero-point energies  160 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole  141 
Quadrupole quadrupole  136 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   2  
Conformations   1