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 C5H12S (1-Butanethiol, 2-methyl-)

Other names
1-Butanethiol, 2-methyl-; 2-Methyl-1-butanethiol; 2-methylbutane-1-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   183  
Energy 298.15K   148  
Atomization Enthalpy 298.15K x142x
Atomization Enthalpy 0K  142 
Entropy (298.15K) entropy  146 
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity  146 
Heat Capacity (Cp) Heat capacity  146 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles  161 
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  175 
Point Group  176 
Vibrations Vibrational Frequencies vibrations  8256 
Vibrational Intensities  180 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  153 
Quadrupole quadrupole  148 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36