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 SH (Mercapto radical)

Other names
Mercapto; Mercapto 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   750  
Energy 298.15K   39  
Atomization Enthalpy 298.15K x27x
Atomization Enthalpy 0K x29x
Entropy (298.15K) entropy x13x
Entropy at any temperature   13  
Integrated Heat Capacity integrated heat capacity x13x
Heat Capacity (Cp) Heat capacity x13x
Nuclear Repulsion Energy   718  
HOMO-LUMO Energies HOMO energies   578  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x702  
Internal Coordinates bond lengths bond angles x702x
Products of moments of inertia moments of inertia x693x
Rotational Constants rotational constants x703x
Point Group  723 
Vibrations Vibrational Frequencies vibrations x701x
Vibrational Intensities  820 
Zero-point energies x701x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   392  
Dipole dipole x466x
Quadrupole quadrupole  430 
Polarizability polarizability  360 
Other results Spin   725  
Number of basis functions   50  
Conformations   1  
2015 06 10 17:36