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

All data (experiment and calculated) in the CCCBDB for C2H6O2S (Dimethyl sulfone)

Other names
Dimethyl sulfone; Dimethyl sulphone; Methane, sulfonylbis-; Methyl sulfone; Methylsulfonylmethane; Sulphonylbismethane; (methylsulfonyl)methane;
INChI
InChI=1/C2H6O2S/c1-5(2,3)4/h1-2H3

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   192  
Energy 298.15K   179  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K  178 
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity  177 
Nuclear Repulsion Energy   173  
HOMO-LUMO Energies HOMO energies   165  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles x154x
Products of moments of inertia moments of inertia x165x
Rotational Constants rotational constants x169x
Point Group  169 
Vibrations Vibrational Frequencies vibrations x170x
Vibrational Intensities  169 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole x144x
Quadrupole quadrupole  141 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1