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Experimental data for C(CH3)3SH (2-Propanethiol, 2-methyl-)

22 02 02 11 45
Other names
1,1-Dimethylethanethiol; 2-Isobutanethiol; 2-Methyl-2-Propanethiol; 2-Propanethiol, 2-methyl-; t-Butyl mercaptan; tert-Butanethiol; tert-Butylmercaptan; tert-Butylthiol; tert-C4H9SH; 2-methylpropane-2-thiol;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 WMXCDAVJEZZYLT-UHFFFAOYSA-N CC(S)(C)C 2-methylpropane-2-thiol
State Conformation
1A' CS
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 -108.74 0.88 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.88 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 121.13   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'            
2 A'            
3 A'            
4 A'            
5 A'            
6 A' 2570   1969Sco/El-:317      
7 A' 1458   1969Sco/El-:317      
8 A' 1458   1969Sco/El-:317      
9 A' 1449   1969Sco/El-:317      
10 A' 1391   1969Sco/El-:317      
11 A' 1366   1969Sco/El-:317      
12 A' 1216   1969Sco/El-:317      
13 A' 1160   1969Sco/El-:317      
14 A' 1032   1969Sco/El-:317      
15 A' 965   1969Sco/El-:317      
16 A' 866   1969Sco/El-:317      
17 A' 820   1969Sco/El-:317      
18 A' 594   1969Sco/El-:317      
19 A' 395   1969Sco/El-:317      
20 A' 368   1969Sco/El-:317      
21 A' 295   1969Sco/El-:317      
22 A'            
23 A"            
24 A"            
25 A"            
26 A"            
27 A" 1458   1969Sco/El-:317      
28 A" 1449   1969Sco/El-:317      
29 A" 1449   1969Sco/El-:317      
30 A" 1366   1969Sco/El-:317      
31 A" 1177   1969Sco/El-:317      
32 A" 1032   1969Sco/El-:317      
33 A"            
34 A" 932   1969Sco/El-:317      
35 A" 395   1969Sco/El-:317      
36 A" 295   1969Sco/El-:317      
37 A" 235   1969Sco/El-:317      
38 A"            
39 A" 190   1969Sco/El-:317      

vibrational zero-point energy: 13690.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C(CH3)3SH (2-Propanethiol, 2-methyl-).
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
0.14938 0.10003 0.09907 1974Val/Woo:4119

Calculated rotational constants for C(CH3)3SH (2-Propanethiol, 2-methyl-).
Product of moments of inertia moments of inertia
3236096amu3Å6   1.4817994118055E-113gm3 cm6
Geometric Data
picture of 2-Propanethiol, 2-methyl-

Point Group Cs


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 C(CH3)3SH (2-Propanethiol, 2-methyl-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 9
H-S 1
C-C 3
C-S 1

Connectivity
Atom 1 Atom 2
C1 S2
C1 C3
C1 C4
C1 C5
S2 H6
C3 H7
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   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.030       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' Cs True           Cs 2 3
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 C(CH3)3SH (2-Propanethiol, 2-methyl-).
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' Cs True       Cs 2 3

Calculated electric quadrupole moments for C(CH3)3SH (2-Propanethiol, 2-methyl-).
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
1974Val/Woo:4119 EA Valenzuela, RC Woods "Microwave spectrum of tert-butyl mercaptan" J. Chem. Phys. 61(10), 4119, 1974 10.1063/1.1681708
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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