return to home page

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

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

Other names
1,4-Hexadiene, (Z)-; (Z)-CH2=CHCH2CH=CHCH3; cis-1,4-Hexadiene; (Z)-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   185  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity  152 
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   158  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  169 
Rotational Constants rotational constants  174 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  153 
Quadrupole quadrupole  146 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1