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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   210  
Energy 298.15K   9  
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   205  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  204  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  198 
Rotational Constants rotational constants  204 
Point Group  206 
Vibrations Vibrational Frequencies vibrations x213x
Vibrational Intensities  207 
Zero-point energies  213 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   130  
Dipole dipole  129 
Quadrupole quadrupole  127 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   2 x