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

All data (experiment and calculated) in the CCCBDB for CH3O (Methoxy radical)

Other names
Methoxy; Methoxy radical; methoxyl;

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 x    
Energy 0K   268  
Energy 298.15K   237  
Atomization Enthalpy 298.15K x231x
Atomization Enthalpy 0K x245x
Entropy (298.15K) entropy x203x
Entropy at any temperature   203  
Integrated Heat Capacity integrated heat capacity x203x
Heat Capacity (Cp) Heat capacity x203x
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   91  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants x199x
Point Group  211 
Vibrations Vibrational Frequencies vibrations x196x
Vibrational Intensities  195 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   179  
Dipole dipole  159 
Quadrupole quadrupole  161 
Polarizability polarizability  144 
Other results Spin   168  
Number of basis functions   27  
Diagnostics   6  
Conformations   1