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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   448  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   442  
HOMO-LUMO Energies HOMO energies   436  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  421  
Internal Coordinates bond lengths bond angles  421 
Products of moments of inertia moments of inertia  425 
Rotational Constants rotational constants  436 
Point Group  439 
Vibrations Vibrational Frequencies vibrations  434 
Vibrational Intensities  419 
Zero-point energies  434 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   322  
Dipole dipole  377 
Quadrupole quadrupole  349 
Polarizability polarizability  302 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   3  
Conformations   1