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

All data (experiment and calculated) in the CCCBDB for C6H5O (phenoxy radical)

INChI
InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   67  
Energy 298.15K   6  
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  0 
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  200  
Internal Coordinates bond lengths bond angles  200 
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  195 
Point Group  214 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  194 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   142  
Dipole dipole  141 
Quadrupole quadrupole  139 
Polarizability polarizability  129 
Other results Spin   213  
Number of basis functions   25  
Diagnostics   0  
Conformations   1