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

1907021335
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=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   211  
Energy 298.15K   203  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  146 
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity  146 
Heat Capacity (Cp) Heat capacity  146 
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  177 
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  200 
Point Group  204 
Vibrations Vibrational Frequencies vibrations  197 
Vibrational Intensities  203 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   0  
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole  176 
Quadrupole quadrupole  168 
Polarizability polarizability  161 
Other results Spin   0  
Number of basis functions   5  
Conformations   1