1-Propyne, 1-bromo-3,3,3-trifluoro-
- Formula: C3BrF3
- Molecular weight: 172.931
- IUPAC Standard InChI: InChI=1S/C3BrF3/c4-2-1-3(5,6)7
- IUPAC Standard InChIKey: AJZDHGUIYOQGDJ-UHFFFAOYSA-N
- CAS Registry Number: 819-01-2
- 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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 10.81 ± 0.02 | PE | Bieri, Heilbronner, et al., 1979 |
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: C3ν Symmetry Number σ = 3
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1 | 1 | C≡C str | 2243 | C | 2243 S | gas | 2236 M p | liq. | ||
| a1 | 2 | CF3 s-str | 1275 | C | 1275 VS | gas | 1267 W | liq. | ||
| a1 | 3 | C-C str | 883 | C | 883 S | gas | 879 S p | liq. | ||
| a1 | 4 | CBr str | 687 | C | 687 S | gas | 684 M p | liq. | ||
| a1 | 5 | CF3 s-deform | 285 | D | 285 M | gas | 292 VS | liq. | ||
| e | 6 | CF3 d-str | 1176 | C | 1176 VS | gas | 1155 W b | liq. | ||
| e | 7 | CF3 d-deform | 607 | C | 607 M | gas | 606 W | liq. | ||
| e | 8 | CF3 rock | 455 | D | 455 VW | gas | 452 S | liq. | ||
| e | 9 | CCCBr deform | 278 | D | 278 VW sh | gas | ||||
| e | 10 | CCCBr deform | 90 | D | 90 VS dp | liq. | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| b | Broad |
| sh | Shoulder |
| p | Polarized |
| dp | Depolarized |
| 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.
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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