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

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

Other names
2,4-Hexadiene, (Z,Z)-; (Z),(Z)-2,4-Hexadiene; (Z),(Z)-CH3CH=CHCH=CHCH3; cis,cis-2,4-Hexadiene; (2Z,4Z)-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   185  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  160 
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   178  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  155 
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  174 
Point Group  176 
Vibrations Vibrational Frequencies vibrations  172 
Vibrational Intensities  172 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  152 
Quadrupole quadrupole  145 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1