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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   193  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity x163x
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  165  
Internal Coordinates bond lengths bond angles  165 
Products of moments of inertia moments of inertia  177 
Rotational Constants rotational constants  181 
Point Group  181 
Vibrations Vibrational Frequencies vibrations x176x
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  149 
Quadrupole quadrupole  141 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   2 x