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

1907021335
Other names
1,3-Cyclohexadiene; Cyclohexa-1,3-diene; cyclohexadiene;
INChI
InChI=1S/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   11  
Energy 298.15K   5  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   12  
HOMO-LUMO Energies HOMO energies   12  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  12  
Internal Coordinates bond lengths bond angles x11x
Products of moments of inertia moments of inertia x11x
Rotational Constants rotational constants x12x
Point Group  13 
Vibrations Vibrational Frequencies vibrations  11 
Vibrational Intensities  11 
Zero-point energies  11 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   11  
Dipole dipole x11x
Quadrupole quadrupole x10x
Polarizability polarizability  11 
Other results Spin   0  
Number of basis functions   0  
Conformations   2 x