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Experimental data for C5H10S (2H-Thiopyran, tetrahydro-)

22 02 02 11 45
Other names
2H-Thiopyran, tetrahydro-; Pentamethylene sulfide; Penthiophane; Tetrahydro-2H-thiopyran; Tetrahydrothiapyran; Tetrahydrothiopyran; Thiacyclohexane; Thiane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2 YPWFISCTZQNZAU-UHFFFAOYSA-N C1CCCCS1 Tetrahydro-2H-thiopyran
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 -63.50   kJ mol-1 1995Dor/Gur:1351
Hfg(0K) enthalpy of formation -29.95   kJ mol-1 1995Dor/Gur:1351
Entropy (298.15K) entropy 323.03   J K-1 mol-1 1995Dor/Gur:1351
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 18.47   kJ mol-1 1995Dor/Gur:1351
Heat Capacity (298.15K) heat capacity 109.72   J K-1 mol-1 1995Dor/Gur:1351
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' 2948   1995Dor/Gur:1351      
2 A' 2929   1995Dor/Gur:1351      
3 A' 2929   1995Dor/Gur:1351      
4 A' 2904   1995Dor/Gur:1351      
5 A' 2878   1995Dor/Gur:1351      
6 A' 2849   1995Dor/Gur:1351      
7 A' 1451   1995Dor/Gur:1351      
8 A' 1440   1995Dor/Gur:1351      
9 A' 1426   1995Dor/Gur:1351      
10 A' 1348   1995Dor/Gur:1351      
11 A' 1299   1995Dor/Gur:1351      
12 A' 1237   1995Dor/Gur:1351      
13 A' 1215   1995Dor/Gur:1351      
14 A' 1061   1995Dor/Gur:1351      
15 A' 965   1995Dor/Gur:1351      
16 A' 897   1995Dor/Gur:1351      
17 A' 826   1995Dor/Gur:1351      
18 A' 813   1995Dor/Gur:1351      
19 A' 656   1995Dor/Gur:1351      
20 A' 504   1995Dor/Gur:1351      
21 A' 359   1995Dor/Gur:1351      
22 A' 344   1995Dor/Gur:1351      
23 A' 194   1995Dor/Gur:1351      
24 A" 2948   1995Dor/Gur:1351      
25 A" 2929   1995Dor/Gur:1351      
26 A" 2892   1995Dor/Gur:1351      
27 A" 2878   1995Dor/Gur:1351      
28 A" 1433   1995Dor/Gur:1351      
29 A" 1405   1995Dor/Gur:1351      
30 A" 1338   1995Dor/Gur:1351      
31 A" 1313   1995Dor/Gur:1351      
32 A" 1269   1995Dor/Gur:1351      
33 A" 1259   1995Dor/Gur:1351      
34 A" 1141   1995Dor/Gur:1351      
35 A" 1090   1995Dor/Gur:1351      
36 A" 1013   1995Dor/Gur:1351      
37 A" 929   1995Dor/Gur:1351      
38 A" 905   1995Dor/Gur:1351      
39 A" 791   1995Dor/Gur:1351      
40 A" 688   1995Dor/Gur:1351      
41 A" 398   1995Dor/Gur:1351      
42 A" 242   1995Dor/Gur:1351      

vibrational zero-point energy: 30166.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C5H10S (2H-Thiopyran, tetrahydro-).
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
0.13318 0.10026 0.06387 1975Kit/Mal:179

Calculated rotational constants for C5H10S (2H-Thiopyran, tetrahydro-).
Product of moments of inertia moments of inertia
5617257amu3Å6   2.5721260230318E-113gm3 cm6
Geometric Data
picture of 2H-Thiopyran, tetrahydro-

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
rCH 1.114   2 7 1992Kuchitsu(II/21) average
rCC 1.528   2 3 1992Kuchitsu(II/21) average
rCS 1.811   1 5 1992Kuchitsu(II/21)
aCSC 97.6 5 1 6 1992Kuchitsu(II/21)
aCCS 112.7 1 6 4 1992Kuchitsu(II/21)
aCCC 112.3 2 3 5 1992Kuchitsu(II/21) closer to S
aCCC 113.6 3 2 4 1992Kuchitsu(II/21)
aHCH 105.7 7 2 8 1992Kuchitsu(II/21)
dSCCC 60.8 1 5 3 2 1992Kuchitsu(II/21)
dCCCC -58.6 4 2 3 5 1992Kuchitsu(II/21)
dCSCC -55.4 5 1 6 4 1992Kuchitsu(II/21)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C5H10S (2H-Thiopyran, tetrahydro-).

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 4
C-S 2

Connectivity
Atom 1 Atom 2
S1 C5
S1 C6
C2 C3
C2 C4
C2 H7
C2 H8
C3 C5
C3 H11
C3 H13
C4 C6
C4 H12
C4 H14
C5 H9
C5 H16
C6 H10
C6 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
8.200   8.360   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       1.781 1975Kit/Mal:179 ± 0.010, μa = 1.684± 0.009, μc =0.578± 0.002 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 C5H10S (2H-Thiopyran, tetrahydro-).
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 C5H10S (2H-Thiopyran, tetrahydro-).
References
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squib reference DOI
1975Kit/Mal:179 RW Kitchin, TB Malloy, RL Cook "The Molecular Conformation and Dipole Moment of Thiane From the Microwave Spectrum" J. Mol. Spec. 57, 179-188, 1975 10.1016/0022-2852(75)90022-3
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.  
1995Dor/Gur:1351 Dorofeeva and Gurvich. Ideal Gas Thermodynamic Properties of Sulphur Heterocyclic Compounds. J. Phys. Chem. Ref. Data. Vol. 24. #3. pgs. 1351-1376. 10.1063/1.555962
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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