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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;
INChI
InChI=1/C2H6S/c1-3-2/h1-2H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   242  
Energy 298.15K   223  
Atomization Enthalpy 298.15K x216x
Atomization Enthalpy 0K  220 
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x207x
Heat Capacity (Cp) Heat capacity x207x
Nuclear Repulsion Energy   211  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x191x
Rotational Constants rotational constants x195x
Point Group  195 
Vibrations Vibrational Frequencies vibrations x194x
Vibrational Intensities  188 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   162  
Dipole dipole x154x
Quadrupole quadrupole x149x
Polarizability polarizability x137x
Other results Spin   0  
Number of basis functions   29  
Diagnostics   5  
Conformations   1