return to home page

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

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

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=1/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   187  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity  155 
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   174  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  176 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  153 
Quadrupole quadrupole  146 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1