return to home page

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   263  
Energy 298.15K   224  
Atomization Enthalpy 298.15K x216x
Atomization Enthalpy 0K  220 
Entropy (298.15K) entropy x207x
Entropy at any temperature   207  
Integrated Heat Capacity integrated heat capacity x207x
Heat Capacity (Cp) Heat capacity x207x
Nuclear Repulsion Energy   232  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  205  
Internal Coordinates bond lengths bond angles x205x
Products of moments of inertia moments of inertia x210x
Rotational Constants rotational constants x215x
Point Group  216 
Vibrations Vibrational Frequencies vibrations x213x
Vibrational Intensities  207 
Zero-point energies  213 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole x169x
Quadrupole quadrupole x162x
Polarizability polarizability x147x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1