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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

Other names
2-(Methylthio)propane; 3-Methyl-2-thiabutane; Isopropyl methyl sulfide; Isopropyl methyl sulphide; Methyl isopropyl sulfide; Propane, 2-(methylthio)-; Sulfide, isopropyl methyl; isopropyl(methyl)sulfane;
INChI
InChI=1/C4H10S/c1-4(2)5-3/h4H,1-3H3

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   177  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity x163x
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  151  
Internal Coordinates bond lengths bond angles  151 
Products of moments of inertia moments of inertia  163 
Rotational Constants rotational constants  167 
Point Group  166 
Vibrations Vibrational Frequencies vibrations x164x
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  139 
Quadrupole quadrupole  133 
Polarizability polarizability  117 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   2 x