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

All data (experiment and calculated) in the CCCBDB for CH3 (Methyl radical)

Other names
Methyl; Methyl radical;

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   774  
Energy 298.15K   300  
Atomization Enthalpy 298.15K x291x
Atomization Enthalpy 0K x295x
Entropy (298.15K) entropy x249x
Entropy at any temperature   249  
Integrated Heat Capacity integrated heat capacity x249x
Heat Capacity (Cp) Heat capacity x249x
Nuclear Repulsion Energy   727  
HOMO-LUMO Energies HOMO energies   625  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x671  
Internal Coordinates bond lengths bond angles x218x
Products of moments of inertia moments of inertia x685x
Rotational Constants rotational constants x695x
Point Group  706 
Vibrations Vibrational Frequencies vibrations x690x
Vibrational Intensities  609 
Zero-point energies x690x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   427  
Dipole dipole x480x
Quadrupole quadrupole  441 
Polarizability polarizability  377 
Other results Spin   613  
Number of basis functions   34  
Diagnostics   6  
Conformations   1