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

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

INChI
InChI=1S/CH3O2/c1-3-2/h1H3/q+1

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   261  
Energy 298.15K   11  
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   258  
HOMO-LUMO Energies HOMO energies   258  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  258  
Internal Coordinates bond lengths bond angles  258 
Products of moments of inertia moments of inertia  250 
Rotational Constants rotational constants  258 
Point Group  259 
Vibrations Vibrational Frequencies vibrations  257 
Vibrational Intensities  257 
Zero-point energies  257 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   137  
Dipole dipole  150 
Quadrupole quadrupole  148 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   34  
Diagnostics   0  
Conformations   2 x