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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   252  
Energy 298.15K   10  
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   249  
HOMO-LUMO Energies HOMO energies   249  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  249  
Internal Coordinates bond lengths bond angles  249 
Products of moments of inertia moments of inertia  242 
Rotational Constants rotational constants  249 
Point Group  250 
Vibrations Vibrational Frequencies vibrations  249 
Vibrational Intensities  249 
Zero-point energies  249 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   139  
Dipole dipole  146 
Quadrupole quadrupole  146 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   0  
Conformations   2 x