National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   223  
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   217  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  217  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  211 
Rotational Constants rotational constants  217 
Point Group  219 
Vibrations Vibrational Frequencies vibrations x6780x
Vibrational Intensities  223 
Zero-point energies  226 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   140  
Dipole dipole  143 
Quadrupole quadrupole  140 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   4  
Conformations   2 x
2015 06 10 17:36