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

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

Other names
1,3,5-Hexatriene, (E)-; 1,3,5-Hexatriene, trans-; (E)-1,3,5-Hexatriene; (E)-CH2=CHCH=CHCH=CH2; trans-1,3,5-Hexatriene; trans-Hexatriene; trans-trans-Hexatriene; hexatriene; (E)-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   179  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  163 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   172  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles  145 
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  169 
Point Group  169 
Vibrations Vibrational Frequencies vibrations x167x
Vibrational Intensities  166 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  149 
Quadrupole quadrupole  145 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1