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 HCS (Thioformyl 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      
Energy 0K   261  
Energy 298.15K   219  
Atomization Enthalpy 298.15K x196x
Atomization Enthalpy 0K  196 
Entropy (298.15K) entropy  214 
Entropy at any temperature   214  
Integrated Heat Capacity integrated heat capacity  214 
Heat Capacity (Cp) Heat capacity  214 
Nuclear Repulsion Energy   254  
HOMO-LUMO Energies HOMO energies   255  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  256  
Internal Coordinates bond lengths bond angles  256 
Products of moments of inertia moments of inertia  247 
Rotational Constants rotational constants  254 
Point Group  257 
Vibrations Vibrational Frequencies vibrations  767 
Vibrational Intensities  244 
Zero-point energies  253 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole  156 
Quadrupole quadrupole  153 
Polarizability polarizability  147 
Other results Spin   249  
Number of basis functions   15  
Conformations   2 x
2015 06 10 17:36