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

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

Other names
2,3,4-Hexatriene, (E)-; (E)-CH3CH=C=C=CHCH3; hexatriene; (E)-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 x161x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   163  
HOMO-LUMO Energies HOMO energies   157  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  144 
Products of moments of inertia moments of inertia  157 
Rotational Constants rotational constants  160 
Point Group  160 
Vibrations Vibrational Frequencies vibrations  159 
Vibrational Intensities  159 
Zero-point energies  159 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  144 
Quadrupole quadrupole  142 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   3  
Conformations   1