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

All data (experiment and calculated) in the CCCBDB for CH3SCH2CH3 (Ethane, (methylthio)-)

Other names
(Methylthio)ethane; 2-Thiabutane; Ethane, (methylthio)-; Ethyl methyl sulfide; Ethyl methyl sulphide; Methyl ethyl sulfide; Sulfide, ethyl methyl; ethyl(methyl)sulfane;
INChI
InChI=1/C3H8S/c1-3-4-2/h3H2,1-2H3

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   191  
Energy 298.15K   179  
Atomization Enthalpy 298.15K x173x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy x162x
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity x161x
Heat Capacity (Cp) Heat capacity x161x
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   153  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x150  
Internal Coordinates bond lengths bond angles x150x
Products of moments of inertia moments of inertia  154 
Rotational Constants rotational constants  158 
Point Group  163 
Vibrations Vibrational Frequencies vibrations x157x
Vibrational Intensities  156 
Zero-point energies  157 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  134 
Quadrupole quadrupole  77 
Polarizability polarizability  112 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1