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Experimental data for C3H8O2S ((Methylsulfonyl)ethane)

22 02 02 11 45
Other names
(Methylsulphonyl)ethane; Ethyl methyl sulphone; Methyl ethyl sulfone;
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3 YBJCDTIWNDBNTM-UHFFFAOYSA-N CCS(=O)(C)=O (methylsulfonyl)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 -408.36 3.35 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   3.35 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
1 ?a 3011   1992All/Fan:655      
2 ?a            
3 ?a 2978   1992All/Fan:655      
4 ?a 2963   1992All/Fan:655      
5 ?a            
6 ?a            
7 ?a 2926   1992All/Fan:655      
8 ?a 2892   1992All/Fan:655      
9 ?a 1471   1992All/Fan:655      
10 ?a 1459   1992All/Fan:655      
11 ?a 1406   1992All/Fan:655      
12 ?a 1421   1992All/Fan:655      
13 ?a 1321   1992All/Fan:655      
14 ?a 1428   1992All/Fan:655      
15 ?a 1268   1992All/Fan:655      
16 ?a 1278   1992All/Fan:655      
17 ?a 1319   1992All/Fan:655      
18 ?a 1139   1992All/Fan:655      
19 ?a 1213   1992All/Fan:655      
20 ?a 990   1992All/Fan:655      
21 ?a 970   1992All/Fan:655      
22 ?a 967   1992All/Fan:655      
23 ?a 954   1992All/Fan:655      
24 ?a 1060   1992All/Fan:655      
25 ?a 802   1992All/Fan:655      
26 ?a 769   1992All/Fan:655      
27 ?a 674   1992All/Fan:655      
28 ?a 519   1992All/Fan:655      
29 ?a 491   1992All/Fan:655      
30 ?a 384   1992All/Fan:655      
31 ?a            
32 ?a 324   1992All/Fan:655      
33 ?a 257   1992All/Fan:655      
34 ?a            
35 ?a            
36 ?a            

vibrational zero-point energy: 19327.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C3H8O2S ((Methylsulfonyl)ethane).
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 C3H8O2S ((Methylsulfonyl)ethane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of (Methylsulfonyl)ethane

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 C3H8O2S ((Methylsulfonyl)ethane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 1
C-S 2
O=S 2

Connectivity
Atom 1 Atom 2
C1 H2
C1 H3
C1 H4
C1 C5
C5 H6
C5 H7
C5 S12
C8 H9
C8 H10
C8 H11
C8 S12
S12 O13
S12 O14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A
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 C3H8O2S ((Methylsulfonyl)ethane).
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 C3H8O2S ((Methylsulfonyl)ethane).
References
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squib reference DOI
1992All/Fan:655 Allinger and Fan. Molecular Mechanics Calculations (MM3) on Sulfones. J. Comp. Chem. Vol. 14. #6. pgs. 655-666, 1993 10.1002/jcc.540140605
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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