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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   202  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x173x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy x161x
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity x161x
Heat Capacity (Cp) Heat capacity x161x
Nuclear Repulsion Energy   179  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x161  
Internal Coordinates bond lengths bond angles x161x
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  168 
Point Group  174 
Vibrations Vibrational Frequencies vibrations x167x
Vibrational Intensities  166 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  139 
Quadrupole quadrupole  80 
Polarizability polarizability  118 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1