return to home page

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   207  
Energy 298.15K   193  
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   204  
HOMO-LUMO Energies HOMO energies   36  
Barriers to Internal Rotation internal rotation  12 
Geometries Cartesians  191  
Internal Coordinates bond lengths bond angles  191 
Products of moments of inertia moments of inertia  200 
Rotational Constants rotational constants  205 
Point Group  206 
Vibrations Vibrational Frequencies vibrations  199 
Vibrational Intensities  199 
Zero-point energies  199 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  134 
Quadrupole quadrupole  121 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   3  
Conformations   1