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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   183  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K x151x
Entropy (298.15K) entropy  156 
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity  156 
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   179  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  160 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  177 
Point Group  177 
Vibrations Vibrational Frequencies vibrations x174x
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1