National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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   932  
Energy 298.15K   73  
Atomization Enthalpy 298.15K x62x
Atomization Enthalpy 0K x65x
Entropy (298.15K) entropy x26x
Entropy at any temperature   26  
Integrated Heat Capacity integrated heat capacity x26x
Heat Capacity (Cp) Heat capacity x26x
Nuclear Repulsion Energy   890  
HOMO-LUMO Energies HOMO energies   820  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x845  
Internal Coordinates bond lengths bond angles x845x
Products of moments of inertia moments of inertia x856x
Rotational Constants rotational constants x864x
Point Group  893 
Vibrations Vibrational Frequencies vibrations x864x
Vibrational Intensities  911 
Zero-point energies x864x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   424  
Dipole dipole x438x
Quadrupole quadrupole  469 
Polarizability polarizability  438 
Other results Spin   881  
Number of basis functions   47  
Conformations   1  
2015 06 10 17:36