return to home page

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

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

Other names
2,4-Hexadiene, (E,Z)-; (E),(Z)-CH3CH=CHCH=CHCH3; cis,trans-2,4-Hexadiene; (2Z,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   174  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  143 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  167 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  161 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  147 
Quadrupole quadrupole  142 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1