Iodocyanoacetylene
- Formula: C3IN
- Molecular weight: 176.9433
- IUPAC Standard InChI: InChI=1S/C3IN/c4-2-1-3-5
- IUPAC Standard InChIKey: MLKSRQZKJPGQQH-UHFFFAOYSA-N
- CAS Registry Number: 2003-32-9
- Chemical structure:
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Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.1 | PIPECO | Kuhn, Maier, et al., 1984 | LBLHLM |
| 10.18 ± 0.02 | PE | Bieri, Heilbronner, et al., 1979 | LLK |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, 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: Cxν Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| σ+ | 1 | CN str | 2270 | C | 2270 S | gas | 2265 VS p | solid solid | ||
| σ+ | 2 | C≡C str | 2131 | C | 2131 M | gas | 2125 M p | solid solid | ||
| σ+ | 3 | C-C str | 1031 | C | 1031 S | gas | 1034 W p | solid solid | ||
| σ+ | 4 | CI str | 364 | B | 364 W | gas | 356 M | solid solid | ||
| π | 5 | CCN bend | 496 | B | 496 M | gas | 497 S dp | solid solid | ||
| π | 6 | CCC bend | 309 | C | 309 W | gas | 315 M dp | solid solid | ||
| π | 7 | CCI bend | 130 | D | 130 VW | solid solid | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| p | Polarized |
| dp | Depolarized |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase ion energetics data, 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.
Kuhn, Maier, et al., 1984
Kuhn, R.; Maier, J.P.; Thommen, F.,
Photoelectron-photoion coincidence studies of the A and B excited electronic states of X-C≡C-C≡CN+, X = CH3, CD3, Cl, Br, I,
J. Electron Spectrosc. Relat. Phenom., 1984, 34, 253. [all data]
Bieri, Heilbronner, et al., 1979
Bieri, G.; Heilbronner, E.; Hornung, V.; Kloster-Jensen, E.; Maier, J.P.; Thommen, F.; von Niessen, W.,
Electronic states of substituted haloacetylene and cyanoacetylene radical cations,
Chem. Phys., 1979, 36, 1. [all data]
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, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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