1,3-Butadiyne, 1-bromo-
- Formula: C4HBr
- Molecular weight: 128.955
- IUPAC Standard InChI: InChI=1S/C4HBr/c1-2-3-4-5/h1H
- IUPAC Standard InChIKey: YTIPSWQGFYSLMS-UHFFFAOYSA-N
- CAS Registry Number: 6088-90-0
- 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 |
|---|---|---|
| 9.59 ± 0.02 | PE | Heilbronner, Hornung, et al., 1974 |
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 | CH str | 3335 | C | 3335 VS | gas | ||||
| σ+ | 2 | C≡C a-str | 2237 | C | 2237 S | gas | ||||
| σ+ | 3 | C≡C s-str | 2095 | C | 2095 W | gas | ||||
| σ+ | 4 | C-C str | 1046 | C | 1046 M | gas | ||||
| σ+ | 5 | CBr str | 425 | C | 425 M | gas | ||||
| π | 6 | CH bend | 623 | C | 623 VS | gas | ||||
| π | 7 | CCCC a-bend | 470 | B | 470 S | gas | ||||
| π | 8 | CCCC s-bend | 355 | B | 355 M | gas | ||||
| π | 9 | CCBr bend | 118 | E | OC(ν1+ν9,ν7+ν9) | |||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| E | 15~30 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.
Heilbronner, Hornung, et al., 1974
Heilbronner, E.; Hornung, V.; Maier, J.P.; Kloster-Jensen, E.,
The photoelectron spectra of halodiacetylenes, dihalodiacetylenes, and halomethyldiacetylenes,
J. Am. Chem. Soc., 1974, 96, 4252. [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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