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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   180  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  166 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  168 
Heat Capacity (Cp) Heat capacity x168x
Nuclear Repulsion Energy   172  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  155  
Internal Coordinates bond lengths bond angles  155 
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   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole x144x
Quadrupole quadrupole  88 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1