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

All data (experiment and calculated) in the CCCBDB for C5H12S (Propane, 2-methyl-2-(methylthio)-)

Other names
2-Methyl-2-(methylthio)-propane; 3,3-Dimethyl-2-thiabutane; Methyl t-butyl sulfide; Methyl tert-butyl sulfide; Propane, 2-methyl-2-(methylthio)-; Sulfide, tert-butyl methyl; tert-Butyl Methyl sulfide; tert-Butyl methyl sulphide; tert-butyl(methyl)sulfane;
INChI
InChI=1/C5H12S/c1-5(2,3)6-4/h1-4H3

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 x    
Energy 0K   166  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K x151x
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  156 
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   162  
HOMO-LUMO Energies HOMO energies   150  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  144 
Products of moments of inertia moments of inertia  156 
Rotational Constants rotational constants  160 
Point Group  160 
Vibrations Vibrational Frequencies vibrations x159x
Vibrational Intensities  158 
Zero-point energies  159 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  140 
Quadrupole quadrupole  137 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1