return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3OO (methylperoxy radical)

Other names
peroxymethyl; methylperoxy;
INChI
InChI=1/CH3O2/c1-3-2/h1H3

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   266  
Energy 298.15K   232  
Atomization Enthalpy 298.15K  206 
Atomization Enthalpy 0K  210 
Entropy (298.15K) entropy  192 
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity  192 
Heat Capacity (Cp) Heat capacity  192 
Nuclear Repulsion Energy   236  
HOMO-LUMO Energies HOMO energies   237  
Barriers to Internal Rotation internal rotation  18 
Geometries Cartesians  224  
Internal Coordinates bond lengths bond angles  224 
Products of moments of inertia moments of inertia  228 
Rotational Constants rotational constants  236 
Point Group  237 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  230 
Zero-point energies  232 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  151 
Quadrupole quadrupole  149 
Polarizability polarizability  136 
Other results Spin   225  
Number of basis functions   34  
Diagnostics   5  
Conformations   1