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Experimental data for C2H5SC2H5 (Diethyl sulfide)

22 02 02 11 45
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; diethylsulfane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 LJSQFQKUNVCTIA-UHFFFAOYSA-N CCSCC diethylsulfane
State Conformation
1A1 C2V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -83.50 2.30 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   2.30 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 116.57   J K-1 mol-1 TRC
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 2967   1969Sco/El-:317       B1 and B2 switched
2 A1 2874   1969Sco/El-:317      
3 A1 2853   1969Sco/El-:317      
4 A1 1450   1969Sco/El-:317      
5 A1 1427   1969Sco/El-:317      
6 A1 1380   1969Sco/El-:317      
7 A1 1270   1969Sco/El-:317      
8 A1 1047   1969Sco/El-:317      
9 A1 974   1969Sco/El-:317      
10 A1 657   1969Sco/El-:317      
11 A1 334   1969Sco/El-:317      
12 A1            
13 A2 2967   1969Sco/El-:317      
14 A2 2930   1969Sco/El-:317      
15 A2            
16 A2            
17 A2            
18 A2            
19 A2            
20 A2            
21 B1 2967   1969Sco/El-:317       B1 and B2 switched
22 B1 2930   1969Sco/El-:317      
23 B1 1450   1969Sco/El-:317      
24 B1 1242   1969Sco/El-:317      
25 B1            
26 B1 780   1969Sco/El-:317      
27 B1            
28 B1            
29 B2 2967   1969Sco/El-:317       B1 and B2 switched
30 B2 2874   1969Sco/El-:317      
31 B2 2853   1969Sco/El-:317      
32 B2 1450   1969Sco/El-:317      
33 B2 1427   1969Sco/El-:317      
34 B2 1380   1969Sco/El-:317      
35 B2 1259   1969Sco/El-:317      
36 B2 1017   1969Sco/El-:317      
37 B2 974   1969Sco/El-:317      
38 B2 693   1969Sco/El-:317      
39 B2 345   1969Sco/El-:317      

vibrational zero-point energy: 24869.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C2H5SC2H5 (Diethyl sulfide).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.47759 0.05794 0.05381 2001Plu/Sue:3057 TT structure

Calculated rotational constants for C2H5SC2H5 (Diethyl sulfide).
Product of moments of inertia moments of inertia
3216834amu3Å6   1.4729792814648E-113gm3 cm6
Geometric Data
picture of Diethyl sulfide

Point Group C2v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C2H5SC2H5 (Diethyl sulfide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 2
C-S 2

Connectivity
Atom 1 Atom 2
S1 C2
S1 C3
C2 C4
C2 H6
C2 H7
C3 C5
C3 H8
C3 H9
C4 H10
C4 H12
C4 H13
C5 H11
C5 H14
C5 H15
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.420 0.010 8.420   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1 C2v True     1.556 1.556 2001Plu/Sue:3057 TT Structure C2v 1 2
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C2H5SC2H5 (Diethyl sulfide).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C2H5SC2H5 (Diethyl sulfide).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
10.549   1998Gus/Rui:163

Calculated electric dipole polarizability for C2H5SC2H5 (Diethyl sulfide).
References
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squib reference DOI
1969Sco/El-:317 Scott and El-Sabban. A Valence Force Field for Aliphatic Sulfur Compounds: Alkanethiols and Thioalkanes. J. Mol. Spec. Vol. 30. pgs. 317-337. 10.1016/0022-2852(69)90267-7
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
2001Plu/Sue:3057 DF Plusquellic, RD Suenram, B Mate, JO Jensen, AC Samuels "The conformational structures and dipole moments of ethyl sulfide in the gas phase" J. Chem. Phys. 115(7), 3057, 2001 10.1063/1.1385527
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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