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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C6H5OH (phenol)

Other names
Benzenol; Hydroxybenzene; Monophenol; Paoscle; Phenylhydroxide; Oxybenzene; Phenylicacid; PhOH; Fenolo; Phenole; Carbolsaure; Phenolalcohol; Benzophenol; Phenol; Carbolicacid; Fenol; Phenylhydrate; Phenylicalcohol; Monohydroxybenzene; Acidecarbolique; Phenylalcohol; Izal; Phenicacid; Benzene,hydroxy-;

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   188  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  146 
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity  146 
Heat Capacity (Cp) Heat capacity x146x
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation x12x
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles x164x
Products of moments of inertia moments of inertia x172x
Rotational Constants rotational constants x179x
Point Group  183 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  176 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x154x
Quadrupole quadrupole  147 
Polarizability polarizability  149 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1