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 C6H5COOH (benzoic acid)

Other names
Benzenecarboxylic acid; Benzeneformic acid; Benzenemethanoic acid; Carboxybenzene; Phenylcarboxylic acid; benzoic acid;

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   230  
Energy 298.15K   187  
Atomization Enthalpy 298.15K  166 
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  173 
Entropy at any temperature   173  
Integrated Heat Capacity integrated heat capacity  173 
Heat Capacity (Cp) Heat capacity x173x
Nuclear Repulsion Energy   225  
HOMO-LUMO Energies HOMO energies   59  
Barriers to Internal Rotation internal rotation  300 
Geometries Cartesians  213  
Internal Coordinates bond lengths bond angles  213 
Products of moments of inertia moments of inertia  222 
Rotational Constants rotational constants  227 
Point Group  228 
Vibrations Vibrational Frequencies vibrations  8619 
Vibrational Intensities  228 
Zero-point energies  221 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  152 
Quadrupole quadrupole  137 
Polarizability polarizability  152 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36