National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   195  
Energy 298.15K   161  
Atomization Enthalpy 298.15K x155x
Atomization Enthalpy 0K  156 
Entropy (298.15K) entropy  149 
Entropy at any temperature   149  
Integrated Heat Capacity integrated heat capacity  149 
Heat Capacity (Cp) Heat capacity  149 
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  163  
Internal Coordinates bond lengths bond angles  163 
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  183 
Point Group  187 
Vibrations Vibrational Frequencies vibrations  7600 
Vibrational Intensities  186 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole  161 
Quadrupole quadrupole  154 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36