1-Chloro-1,3-butadiyne
- Formula: C4HCl
- Molecular weight: 84.504
- IUPAC Standard InChI: InChI=1S/C4HCl/c1-2-3-4-5/h1H
- IUPAC Standard InChIKey: ZKDGPGUPUPETAQ-UHFFFAOYSA-N
- CAS Registry Number: 6089-44-7
- 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. - Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Options:
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.72 ± 0.02 | PE | Heilbronner, Hornung, et al., 1974 | 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 | CH str | 3327 | C | 3327 VS | gas | ||||
| σ+ | 2 | C≡C a-str | 2252 | C | 2252 VS | gas | ||||
| σ+ | 3 | C≡C s-str | 2071 | C | 2071 M | gas | ||||
| σ+ | 4 | C-C str | 1093 | C | 1093 S | gas | ||||
| σ+ | 5 | CCl str | 525 | C | 525 S | gas | ||||
| π | 6 | CH bend | 621 | B | 621 VS | gas | ||||
| π | 7 | CCCC a-bend | 463 | B | 463 S | gas | ||||
| π | 8 | CCCC s-bend | 335 | C | 335 M | gas | ||||
| π | 9 | CCCl bend | 133 | E | 133 | gas | OC(ν1+ν9,ν6+ν9,ν7+ν9) | |||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| 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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.