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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   213  
Energy 298.15K   180  
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   194  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  174  
Internal Coordinates bond lengths bond angles x174x
Products of moments of inertia moments of inertia x185x
Rotational Constants rotational constants x190x
Point Group  190 
Vibrations Vibrational Frequencies vibrations x190x
Vibrational Intensities  189 
Zero-point energies  190 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole x159x
Quadrupole quadrupole  154 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1