1-Propyne, 3-iodo-
- Formula: C3H3I
- Molecular weight: 165.9604
- IUPAC Standard InChI: InChI=1S/C3H3I/c1-2-3-4/h1H,3H2
- IUPAC Standard InChIKey: WGCICQJXVYFFCA-UHFFFAOYSA-N
- CAS Registry Number: 659-86-9
- 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: Propargyl iodide; Propyne, 3-iodo-; 3-Iodo-1-propyne; 3-Iodopropyne
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Vibrational and/or electronic energy levels
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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: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH str | 3335 | C | 3335 S | gas | ||||
| a' | 2 | CH2 s-str | 2958 | C | 2958 | solid solid | 2957 VS | liq. | ||
| a' | 3 | C≡C str | 2130 | C | 2130 C | solid solid | 2128 VS | liq. | ||
| a' | 4 | CH2 scis | 1423 | C | 1423 W | gas | 1414 | liq. | ||
| a' | 5 | CH2 wag | 1160 | C | 1160 M | gas | 1160 VS | liq. | ||
| a' | 6 | C-C str | 959 | C | 959 W | gas | 964 S | liq. | ||
| a' | 7 | CH bend | 640 | C | 640 S | gas | 650 VW b | liq. | OV(ν14) | |
| a' | 8 | CI str | 570 | C | 570 W | gas | 567 VS | liq. | ||
| a' | 9 | CCI deform | 364 | C | 364 S | liq. | ||||
| a' | 10 | CCC deform | 157 | C | 157 M | |||||
| a | 11 | CH2 a-str | 3008 | D | 3008 | solid solid | 2990 b | |||
| a | 12 | CH2 twist | 1116 | D | 1116 | solid solid | ||||
| a | 13 | CH2 rock | 810 | E | Estimated from corresponding frequencies of other propargyl halides | |||||
| a | 14 | CH bend | 640 | D | 640 S | gas | 650 VW b | liq. | OV(ν7) | |
| a | 15 | CCC deform | 314 | C | 314 VW | liq. | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| b | Broad |
| 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 II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [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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