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 CH3SCH3 (Dimethyl sulfide)

Other names
2-Thiapropane; 2-Thiopropane; Dimethyl monosulfide; Dimethyl sulfide; Dimethyl sulphide; Dimethyl thioether; Dimethylsulfid; DMS; Exact-S; Methane, thiobis-; Methyl Monosulfide; Methyl sulfide; Methyl sulphide; Methylthiomethane; Sulfure de methyle; Thiobismethane; UN 1164; dimethylsulfane;

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   286  
Energy 298.15K   212  
Atomization Enthalpy 298.15K x204x
Atomization Enthalpy 0K  207 
Entropy (298.15K) entropy x195x
Entropy at any temperature   195  
Integrated Heat Capacity integrated heat capacity x195x
Heat Capacity (Cp) Heat capacity x195x
Nuclear Repulsion Energy   252  
HOMO-LUMO Energies HOMO energies   248  
Barriers to Internal Rotation internal rotation  350 
Geometries Cartesians  228  
Internal Coordinates bond lengths bond angles x228x
Products of moments of inertia moments of inertia x233x
Rotational Constants rotational constants x237x
Point Group  238 
Vibrations Vibrational Frequencies vibrations x4914x
Vibrational Intensities  248 
Zero-point energies  234 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   181  
Dipole dipole x197x
Quadrupole quadrupole x182x
Polarizability polarizability x164x
Other results Spin   0  
Number of basis functions   7  
Conformations   1  
2015 06 10 17:36