return to home page

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

All data (experiment and calculated) in the CCCBDB for H3O2+ (hydrogen peroxide, protonated)

INChI
InChI=1S/H2O2/c1-2/h1-2H/p+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   257  
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   256  
HOMO-LUMO Energies HOMO energies   256  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  256  
Internal Coordinates bond lengths bond angles  256 
Products of moments of inertia moments of inertia  250 
Rotational Constants rotational constants  256 
Point Group  257 
Vibrations Vibrational Frequencies vibrations  255 
Vibrational Intensities  238 
Zero-point energies  255 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   149  
Dipole dipole  155 
Quadrupole quadrupole  152 
Polarizability polarizability  155 
Other results Spin   1  
Number of basis functions   27  
Diagnostics   0  
Conformations   1