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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   196  
Energy 298.15K   169  
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   189  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles  161 
Products of moments of inertia moments of inertia  181 
Rotational Constants rotational constants  186 
Point Group  186 
Vibrations Vibrational Frequencies vibrations x182x
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  160 
Quadrupole quadrupole  154 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1