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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

Other names
1,1-Dimethylethanethiol; 2-Isobutanethiol; 2-Methyl-2-Propanethiol; 2-Propanethiol, 2-methyl-; t-Butyl mercaptan; tert-Butanethiol; tert-Butylmercaptan; tert-Butylthiol; tert-C4H9SH; 2-methylpropane-2-thiol;

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   64  
Energy 298.15K   31  
Atomization Enthalpy 298.15K x27x
Atomization Enthalpy 0K  28 
Entropy (298.15K) entropy  30 
Entropy at any temperature   30  
Integrated Heat Capacity integrated heat capacity  30 
Heat Capacity (Cp) Heat capacity x30x
Nuclear Repulsion Energy   52  
HOMO-LUMO Energies HOMO energies   51  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  34  
Internal Coordinates bond lengths bond angles  34 
Products of moments of inertia moments of inertia x49x
Rotational Constants rotational constants x52x
Point Group  52 
Vibrations Vibrational Frequencies vibrations  1950 
Vibrational Intensities  49 
Zero-point energies  50 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   39  
Dipole dipole  40 
Quadrupole quadrupole  36 
Polarizability polarizability  41 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36