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Experimental data for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

22 02 02 11 45
Other names
2-(Methylthio)propane; 3-Methyl-2-thiabutane; Isopropyl methyl sulfide; Isopropyl methyl sulphide; Methyl isopropyl sulfide; Propane, 2-(methylthio)-; Sulfide, isopropyl methyl; isopropyl(methyl)sulfane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3 ROSSIHMZZJOVOU-UHFFFAOYSA-N CC(C)SC isopropyl(methyl)sulfane
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 -89.66 0.75 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.75 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 120.00   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 A 2971   1969Sco/El-:317      
2 A 2971   1969Sco/El-:317      
3 A 2971   1969Sco/El-:317      
4 A 2971   1969Sco/El-:317      
5 A 2971   1969Sco/El-:317      
6 A 2971   1969Sco/El-:317      
7 A 2918   1969Sco/El-:317      
8 A 2899   1969Sco/El-:317      
9 A 2867   1969Sco/El-:317      
10 A 2867   1969Sco/El-:317      
11 A 1448   1969Sco/El-:317      
12 A 1448   1969Sco/El-:317      
13 A 1448   1969Sco/El-:317      
14 A 1448   1969Sco/El-:317      
15 A 1448   1969Sco/El-:317      
16 A 1448   1969Sco/El-:317      
17 A 1386   1969Sco/El-:317      
18 A 1364   1969Sco/El-:317      
19 A 1339   1969Sco/El-:317      
20 A 1315   1969Sco/El-:317      
21 A 1244   1969Sco/El-:317      
22 A 1154   1969Sco/El-:317      
23 A 1110   1969Sco/El-:317      
24 A 1058   1969Sco/El-:317      
25 A            
26 A 954   1969Sco/El-:317      
27 A            
28 A 924   1969Sco/El-:317      
29 A 882   1969Sco/El-:317      
30 A 724   1969Sco/El-:317      
31 A 632   1969Sco/El-:317      
32 A 427   1969Sco/El-:317      
33 A 336   1969Sco/El-:317      
34 A            
35 A            
36 A            
37 A 215   1969Sco/El-:317      
38 A            
39 A            

vibrational zero-point energy: 26564.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-).
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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Propane, 2-(methylthio)-

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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-).

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
C1 S2
C1 H6
C1 H7
C1 H8
S2 C3
C3 C4
C3 C5
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   1A

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.700 0.200     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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-).
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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-).
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
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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