return to home page

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

All data (experiment and calculated) in the CCCBDB for HO2+ (Hydroperoxy cation)

INChI
InChI=1S/HO2/c1-2/h1H/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   255  
Energy 298.15K   9  
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   251  
HOMO-LUMO Energies HOMO energies   251  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  251  
Internal Coordinates bond lengths bond angles  251 
Products of moments of inertia moments of inertia  244 
Rotational Constants rotational constants  251 
Point Group  252 
Vibrations Vibrational Frequencies vibrations  267 
Vibrational Intensities  236 
Zero-point energies  267 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   250  
Electrostatics Atom charges   142  
Dipole dipole  144 
Quadrupole quadrupole  144 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   1  
Conformations   1