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Experimental data for C4H8S (Thiophene, tetrahydro-)

22 02 02 11 45
Other names
Tetrahydrothiofen; Tetrahydrothiophen; Tetrahydrothiophene; Tetramethylene sulfide; Tetramethylene sulphide; Thiacyclopentane; Thilane; Thiofan; Thiolan; Thiolane; Thiophane; Thiophene, tetrahydro-; THT;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 RAOIDOHSFRTOEL-UHFFFAOYSA-N C1CCCS1 Tetrahydrothiophene
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 -34.10   kJ mol-1 1995Dor/Gur:1351
Hfg(0K) enthalpy of formation -8.30   kJ mol-1 1995Dor/Gur:1351
Entropy (298.15K) entropy 309.63   J K-1 mol-1 1995Dor/Gur:1351
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 16.69   kJ mol-1 1995Dor/Gur:1351
Heat Capacity (298.15K) heat capacity 92.55   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 2971   1995Dor/Gur:1351      
2 A 2946   1995Dor/Gur:1351      
3 A 2922   1995Dor/Gur:1351      
4 A 2862   1995Dor/Gur:1351      
5 A 1464   1995Dor/Gur:1351      
6 A 1441   1995Dor/Gur:1351      
7 A 1321   1995Dor/Gur:1351      
8 A 1276   1995Dor/Gur:1351      
9 A 1213   1995Dor/Gur:1351      
10 A 1131   1995Dor/Gur:1351      
11 A 1023   1995Dor/Gur:1351      
12 A 888   1995Dor/Gur:1351      
13 A 829   1995Dor/Gur:1351      
14 A 822   1995Dor/Gur:1351      
15 A 678   1995Dor/Gur:1351      
16 A 472   1995Dor/Gur:1351      
17 A 290   1995Dor/Gur:1351      
18 B 2962   1995Dor/Gur:1351      
19 B 2952   1995Dor/Gur:1351      
20 B 2940   1995Dor/Gur:1351      
21 B 2932   1995Dor/Gur:1351      
22 B 1459   1995Dor/Gur:1351      
23 B 1451   1995Dor/Gur:1351      
24 B 1305   1995Dor/Gur:1351      
25 B 1263   1995Dor/Gur:1351      
26 B 1196   1995Dor/Gur:1351      
27 B 1125   1995Dor/Gur:1351      
28 B 1061   1995Dor/Gur:1351      
29 B 1037   1995Dor/Gur:1351      
30 B 958   1995Dor/Gur:1351      
31 B 684   1995Dor/Gur:1351      
32 B 516   1995Dor/Gur:1351      
33 B            

vibrational zero-point energy: 24195.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C4H8S (Thiophene, tetrahydro-).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.20082 0.14590 0.09343 1979Mam/Poz:949 Zhurnal strukturnoi khimii 20, 1114, 1979

Calculated rotational constants for C4H8S (Thiophene, tetrahydro-).
Product of moments of inertia moments of inertia
1749978amu3Å6   8.013101407359E-114gm3 cm6
Geometric Data
picture of Thiophene, tetrahydro-

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
rCS 1.835   3 13 1976Hellwege(II/7)
rCC 1.532   3 6 1976Hellwege(II/7)
rCH 1.117   1 3 1976Hellwege(II/7)
aCSC 93.4 3 13 12 1976Hellwege(II/7)
aCCS 106.1 6 3 13 1976Hellwege(II/7)
aCCC 105 3 6 9 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4H8S (Thiophene, 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 8
C-C 3
C-S 2

Connectivity
Atom 1 Atom 2
H1 C3
H2 C3
C3 C6
C3 S13
H4 C6
H5 C6
C6 C9
H7 C9
H8 C9
C9 C12
H10 C12
H11 C12
C12 S13
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
8.380   8.400   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 C4H8S (Thiophene, 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 C1 True       C1 3 5

Calculated electric quadrupole moments for C4H8S (Thiophene, tetrahydro-).
References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1979Mam/Poz:949 AK Mamleev, NM Pozdeev "Structure of the ring in tetrahydrothiophene" J. Structural Chemistry, 20(6), 949-951, 1979 10.1007/BF00753209
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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