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

All data (experiment and calculated) in the CCCBDB for C6H10 (1,4-Hexadiene, (E)-)

Other names
1,4-Hexadiene, (E)-; (E)-CH2=CHCH2CH=CHCH3; trans-1,4-Hexadiene; (E)-hexa-1,4-diene;
INChI
InChI=1/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+

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   175  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  156 
Heat Capacity (Cp) Heat capacity  156 
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles  145 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  167 
Vibrations Vibrational Frequencies vibrations  165 
Vibrational Intensities  164 
Zero-point energies  165 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  147 
Quadrupole quadrupole  142 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1