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

All data (experiment and calculated) in the CCCBDB for C3H8O2S ((Methylsulphonyl)ethane)

Other names
(Methylsulphonyl)ethane; Ethyl methyl sulphone; Methyl ethyl sulfone; (methylsulfonyl)ethane;
INChI
InChI=1/C3H8O2S/c1-3-6(2,4)5/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   185  
Energy 298.15K   155  
Atomization Enthalpy 298.15K x150x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity  152 
Nuclear Repulsion Energy   179  
HOMO-LUMO Energies HOMO energies   170  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles  159 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  173 
Point Group  177 
Vibrations Vibrational Frequencies vibrations x169x
Vibrational Intensities  168 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1