Methyl isocyanide-d3
- Formula: C2D3N
- Molecular weight: 44.0704
- CAS Registry Number: 917-96-4
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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 |
|---|---|---|
| 11.25 | PE | Lake and Thompson, 1971 |
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 | CD3 s-str | 2251 | B | 2250.6 W | gas | ||||
| a1 | 2 | NC str | 2165 | B | 2165.0 W | gas | ||||
| a1 | 3 | CD3 s-deform | 1117 | B | 1117.4 W | gas | ||||
| a1 | 4 | CN str | 877 | B | 876.7 M | gas | ||||
| e | 5 | CD3 d-str | 2263 | B | 2262.9 S | gas | ||||
| e | 6 | CD3 d-deform | 1058 | B | 1058.2 S | gas | ||||
| e | 7 | CD3 rock | 900 | B | 900.1 S | gas | ||||
| e | 8 | CNC bend | 249 | C | OC(ν2+ν8) | |||||
Source: Shimanouchi, 1972
Notes
| 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 |
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.
Lake and Thompson, 1971
Lake, R.F.; Thompson, H.W.,
The photoelectron spectra of methyl isocyanide and trideuteromethyl isocyanide,
Spectrochim. Acta, 1971, 27A, 783. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [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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