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

All data (experiment and calculated) in the CCCBDB for C6H4O2 (parabenzoquinone)

Other names
2,5-Cyclohexadiene-1,4-dione; p-Quinone; Chinone; Quinone; 1,4-Benzoquinone; 1,4-Cyclohexadienedione; Benzoquinone;
INChI
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

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   201  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  195  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants  195 
Point Group  197 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  199 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   125  
Dipole dipole  125 
Quadrupole quadrupole  125 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   2 x