return to home page

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

All data (experiment and calculated) in the CCCBDB for C2H5SC2H5 (Diethyl sulfide)

Other names
1,1'-Thiobisethane; 3-Thiapentane; Diethyl sulfide; Diethyl sulphide; Diethyl thioether; Diethylsulfid; Ethane, 1,1'-thiobis-; Ethyl monosulfide; Ethyl sulfide; Ethyl thioether; Ethylthioethane; Sulfodor; Thioethyl ether; UN 2375; diethylsulfane;
INChI
InChI=1/C4H10S/c1-3-5-4-2/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   201  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  166 
Entropy (298.15K) entropy  168 
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity  168 
Heat Capacity (Cp) Heat capacity x168x
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  175  
Internal Coordinates bond lengths bond angles  175 
Products of moments of inertia moments of inertia x185x
Rotational Constants rotational constants x190x
Point Group  190 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  188 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole x159x
Quadrupole quadrupole  101 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1