Thiophene
- Formula: C4H4S
- Molecular weight: 84.140
- IUPAC Standard InChIKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
- CAS Registry Number: 110-02-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Thiacyclopentadiene; CP 34; Furan, thio-; Huile HSO; Huile H50; Thiaphene; Thiofuram; Thiofuran; Thiofurfuran; Thiole; Thiophen; Thiotetrole; Divinylene sulfide; USAF EK-1860; Thiofen; UN 2414; Hopkin's lactic acid reagent; NSC 405073
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Vibrational and/or electronic energy levels
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: C2ν Symmetry Number σ = 2
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a1 | 1 | CH str | 3126 | C | 3126 M | gas | 3107 p | liq. | ||
a1 | 2 | CH str | 3098 | C | 3098 S | gas | 3084 | liq. | ||
a1 | 3 | ip-Ring II | 1409 | C | 1409 S | gas | 1407 p | liq. | ||
a1 | 4 | ip-Ring III | 1360 | C | 1360 VW | gas | 1358 p | liq. | ||
a1 | 5 | CH ip-bend | 1083 | C | 1083 S | gas | 1081 p | liq. | ||
a1 | 6 | CH ip-bend | 1036 | C | 1036 S | gas | 1035 | liq. | ||
a1 | 7 | ip-Ring IV | 839 | C | 839 VS | gas | 832 p | liq. | ||
a1 | 8 | ip-Ring VII | 608 | C | 608 W | gas | 606 p | liq. | ||
a2 | 9 | CH op-bend | 903 | D | 900 ia VW | sln. | 903 dp | liq. | ||
a2 | 10 | CH op-bend | 688 | D | ia | 688 dp | liq. | |||
a2 | 11 | op-Ring I | 567 | D | 565 ia VW | liq. | 567 dp | liq. | ||
b1 | 12 | CH str | 3125 | E | Frequencies were estimated from isotopic rule | |||||
b1 | 13 | CH str | 3086 | C | 3086 S | gas | 3076 sh | liq. | ||
b1 | 14 | ip-Ring I | 1504 | D | 1504 VW | liq. | 1502 dp | liq. | ||
b1 | 15 | CH ip-bend | 1256 | C | 1256 S | gas | 1257 | liq. | ||
b1 | 16 | CH ip-bend | 1085 | E | OV(ν5). Frequencies were estimated from isotopic rule | |||||
b1 | 17 | ip-Ring V | 872 | C | 872 M | gas | 869 dp | liq. | ||
b1 | 18 | ip-Ring VI | 751 | D | 763 VW | gas | 751 dp | liq. | ||
b2 | 19 | CH op-bend | 867 | E | OC(ν9+ν19, 2ν19) | |||||
b2 | 20 | CH op-bend | 712 | C | 712 VS | gas | ||||
b2 | 21 | op-Ring II | 452 | C | 452 W | gas | 453 dp | liq. | ||
Source: Shimanouchi, 1972
Notes
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
ia | Inactive |
sh | Shoulder |
p | Polarized |
dp | Depolarized |
OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
OV | Overlapped by band indicated in parentheses. |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
E | 15~30 cm-1 uncertainty |
References
Go To: Top, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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