return to home page

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   59  
Energy 298.15K   5  
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   205  
HOMO-LUMO Energies HOMO energies   192  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles  192 
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  187 
Point Group  206 
Vibrations Vibrational Frequencies vibrations x187x
Vibrational Intensities  187 
Zero-point energies  187 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   137  
Dipole dipole  137 
Quadrupole quadrupole  137 
Polarizability polarizability  125 
Other results Spin   205  
Number of basis functions   26  
Diagnostics   0  
Conformations   1