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

All data (experiment and calculated) in the CCCBDB for C6H8 (1,3-Cyclohexadiene)

Other names
1,3-Cyclohexadiene; Cyclohexa-1,3-diene; cyclohexadiene;
INChI
InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2

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 x    
Energy 0K   206  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x171x
Atomization Enthalpy 0K x171x
Entropy (298.15K) entropy x166x
Entropy at any temperature   166  
Integrated Heat Capacity integrated heat capacity x166x
Heat Capacity (Cp) Heat capacity x166x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  177  
Internal Coordinates bond lengths bond angles x177x
Products of moments of inertia moments of inertia x191x
Rotational Constants rotational constants x196x
Point Group  197 
Vibrations Vibrational Frequencies vibrations  193 
Vibrational Intensities  192 
Zero-point energies  193 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x163x
Quadrupole quadrupole x176x
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   2 x