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

All data (experiment and calculated) in the CCCBDB for H2O2+ (Hydrogen peroxide cation)

INChI
InChI=1S/H2O2/c1-2/h1-2H/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   259  
Energy 298.15K   8  
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   259  
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  247 
Rotational Constants rotational constants  253 
Point Group  260 
Vibrations Vibrational Frequencies vibrations  253 
Vibrational Intensities  232 
Zero-point energies  253 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   141  
Dipole dipole  143 
Quadrupole quadrupole  143 
Polarizability polarizability  128 
Other results Spin   253  
Number of basis functions   33  
Diagnostics   0  
Conformations   2 x