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All data (experiment and calculated) in the CCCBDB for C6H10 (2,4-Hexadiene, (E,E)-)

1907021335
Other names
2,4-Hexadiene, (E,E)-; (E),(E)-CH3CH=CHCH=CHCH3; cis,cis-2,4-Hexadiene; trans,trans-2,4-Hexadiene; (2E,4E)-hexa-2,4-diene;
INChI
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3+,6-4+

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   212  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  154 
Entropy (298.15K) entropy  147 
Entropy at any temperature   147  
Integrated Heat Capacity integrated heat capacity  147 
Heat Capacity (Cp) Heat capacity  147 
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  201 
Point Group  204 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  204 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   0  
Electronic States Electronic states x 0  
Electrostatics Atom charges   173  
Dipole dipole  176 
Quadrupole quadrupole  168 
Polarizability polarizability  160 
Other results Spin   0  
Number of basis functions   5  
Conformations   1