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Experimental data for C4H10OS (Diethyl sulfoxide)

22 02 02 11 45
Other names
1,1'-Sulphinylbisethane; Deso; Diaethylsulfoxid; Diethyl sulfoxide; Diethyl sulphoxide; Ethane, 1,1'-sulfinylbis-; Ethyl sulfoxide; (ethylsulfinyl)ethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3 CCAFPWNGIUBUSD-UHFFFAOYSA-N CC[S](=O)CC (ethylsulfinyl)ethane
State Conformation
1A C1
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 -205.23 1.67 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.67 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  
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

Calculated vibrational frequencies for C4H10OS (Diethyl sulfoxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for C4H10OS (Diethyl sulfoxide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Diethyl sulfoxide

Point Group C1


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 C4H10OS (Diethyl sulfoxide).

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
O=S 1

Connectivity
Atom 1 Atom 2
C1 H2
C1 H3
C1 H4
C1 C12
C5 H6
C5 H7
C5 H8
C5 C9
C9 H10
C9 H11
C9 S14
C12 H13
C12 S14
C12 H16
S14 O15
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.750   8.760   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 1A C1 True           C1 3 5
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 C4H10OS (Diethyl sulfoxide).
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 1A C1 True       C1 3 5

Calculated electric quadrupole moments for C4H10OS (Diethyl sulfoxide).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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