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

All data (experiment and calculated) in the CCCBDB for C4H10OS (Diethyl sulfoxide)

Other names
1,1'-Sulphinylbisethane; Deso; Diaethylsulfoxid; Diethyl sulfoxide; Diethyl sulphoxide; Ethane, 1,1'-sulfinylbis-; Ethyl sulfoxide; (ethylsulfinyl)ethane;
INChI
InChI=1/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3

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   163  
Energy 298.15K   153  
Atomization Enthalpy 298.15K x149x
Atomization Enthalpy 0K  149 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity  150 
Nuclear Repulsion Energy   157  
HOMO-LUMO Energies HOMO energies   149  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  141  
Internal Coordinates bond lengths bond angles  141 
Products of moments of inertia moments of inertia  150 
Rotational Constants rotational constants  154 
Point Group  155 
Vibrations Vibrational Frequencies vibrations  152 
Vibrational Intensities  151 
Zero-point energies  152 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   136  
Dipole dipole  138 
Quadrupole quadrupole  135 
Polarizability polarizability  121 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1