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

All data (experiment and calculated) in the CCCBDB for OH (Hydroxyl radical)

Other names
Hydroxy radical; Hydroxyl; Hydroxy radical; Hydroxy;

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   887  
Energy 298.15K   322  
Atomization Enthalpy 298.15K x314x
Atomization Enthalpy 0K x320x
Entropy (298.15K) entropy x275x
Entropy at any temperature   275  
Integrated Heat Capacity integrated heat capacity x275x
Heat Capacity (Cp) Heat capacity x275x
Nuclear Repulsion Energy   846  
HOMO-LUMO Energies HOMO energies   835  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x796  
Internal Coordinates bond lengths bond angles x796x
Products of moments of inertia moments of inertia x811x
Rotational Constants rotational constants x818x
Point Group  847 
Vibrations Vibrational Frequencies vibrations x818x
Vibrational Intensities  628 
Zero-point energies x818x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   413  
Dipole dipole x449x
Quadrupole quadrupole  415 
Polarizability polarizability  379 
Other results Spin   826  
Number of basis functions   7  
Diagnostics   6  
Conformations   1