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

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

Other names
Hydroperoxo; Hydroperoxy radical; hydroperoxyl;
INChI
InChI=1/HO2/c1-2/h1H

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   344  
Energy 298.15K   311  
Atomization Enthalpy 298.15K x288x
Atomization Enthalpy 0K x293x
Entropy (298.15K) entropy x267x
Entropy at any temperature   267  
Integrated Heat Capacity integrated heat capacity x267x
Heat Capacity (Cp) Heat capacity x267x
Nuclear Repulsion Energy   298  
HOMO-LUMO Energies HOMO energies   239  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x244  
Internal Coordinates bond lengths bond angles x244x
Products of moments of inertia moments of inertia x261x
Rotational Constants rotational constants x266x
Point Group  275 
Vibrations Vibrational Frequencies vibrations x241x
Vibrational Intensities  216 
Zero-point energies x241x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   182  
Dipole dipole  171 
Quadrupole quadrupole  174 
Polarizability polarizability  150 
Other results Spin   184  
Number of basis functions   31  
Diagnostics   6  
Conformations   1