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

All data (experiment and calculated) in the CCCBDB for ClOO (chloroperoxy radical)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   251  
Energy 298.15K   202  
Atomization Enthalpy 298.15K x200x
Atomization Enthalpy 0K x220x
Entropy (298.15K) entropy x191x
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity x191x
Heat Capacity (Cp) Heat capacity x191x
Nuclear Repulsion Energy   221  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles  182 
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  196 
Point Group  206 
Vibrations Vibrational Frequencies vibrations x188x
Vibrational Intensities  183 
Zero-point energies x188x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole  152 
Quadrupole quadrupole  154 
Polarizability polarizability  127 
Other results Spin   140  
Number of basis functions   7  
Diagnostics   4  
Conformations   1