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

All data (experiment and calculated) in the CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

Other names
A 10846; Deltan; Demasorb; Demavet; Demeso; Demsodrox; Dermasorb; Dimethyl Sulfoxide; Dimethyl sulfoxixde; Dimethyl Sulphoxide; Dimethyl sulpoxide; Dimexide; Dipirartril-tropico; DMS 70; DMS 90; DMSO; Dolicur; Doligur; Domoso; Dromisol; Durasorb; Gamasol 90; Hyadur; Infiltrina; M 176; Methane, sulfinylbis-; Methyl sulfoxide; Methylsulfinylmethane; NSC-763; Rimso 50; Somipront; SQ 9453; SQ 9453 roxyethane; Sulfinylbis[Methane]; Syntexan; Topsym; (methylsulfinyl)methane;
INChI
InChI=1/C2H6OS/c1-4(2)3/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   209  
Energy 298.15K   182  
Atomization Enthalpy 298.15K x177x
Atomization Enthalpy 0K  193 
Entropy (298.15K) entropy  166 
Entropy at any temperature   166  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   79  
Barriers to Internal Rotation internal rotation  9 
Geometries Cartesians x163  
Internal Coordinates bond lengths bond angles x163x
Products of moments of inertia moments of inertia x163x
Rotational Constants rotational constants x167x
Point Group  173 
Vibrations Vibrational Frequencies vibrations x155x
Vibrational Intensities  154 
Zero-point energies  155 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x146x
Quadrupole quadrupole  88 
Polarizability polarizability  121 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1