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 DS (Mercapto-d)

Other names

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   285  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x181x
Atomization Enthalpy 0K x186x
Entropy (298.15K) entropy x169x
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity x169x
Heat Capacity (Cp) Heat capacity x169x
Nuclear Repulsion Energy   248  
HOMO-LUMO Energies HOMO energies   249  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x233  
Internal Coordinates bond lengths bond angles x233x
Products of moments of inertia moments of inertia x227x
Rotational Constants rotational constants x231x
Point Group  234 
Vibrations Vibrational Frequencies vibrations x229x
Vibrational Intensities  261 
Zero-point energies x229x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x160x
Quadrupole quadrupole  92 
Polarizability polarizability  127 
Other results Spin   173  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36