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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;
INChI
InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   221  
Energy 298.15K   194  
Atomization Enthalpy 298.15K  172 
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy  179 
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity  179 
Heat Capacity (Cp) Heat capacity x179x
Nuclear Repulsion Energy   218  
HOMO-LUMO Energies HOMO energies   47  
Barriers to Internal Rotation internal rotation  12 
Geometries Cartesians  205  
Internal Coordinates bond lengths bond angles  205 
Products of moments of inertia moments of inertia  213 
Rotational Constants rotational constants  219 
Point Group  220 
Vibrations Vibrational Frequencies vibrations  213 
Vibrational Intensities  213 
Zero-point energies  213 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  142 
Quadrupole quadrupole  127 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1