Propyne-d4
- Formula: C3D4
- Molecular weight: 44.0885
- IUPAC Standard InChI: InChI=1S/C3H4/c1-3-2/h1H,2H3/i1D,2D3
- IUPAC Standard InChIKey: MWWATHDPGQKSAR-BMQYTIHCSA-N
- CAS Registry Number: 6111-63-3
- 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 10.375 | PI | Person and Nicole, 1970 |
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 | CD str | 2616 | A | 2616.3 VS | gas | ||||
| a1 | 2 | CD3 s-str | 2110 | E | 2121 M | gas | FR(ν2+2ν7) | |||
| a1 | 2 | CD3 s-str | 2110 | E | 2077 M | gas | FR(ν2+2ν7) | |||
| a1 | 3 | C≡C str | 2008 | A | 2008.4 W | gas | ||||
| a1 | 4 | CD3 s-deform | 1110 | A | 1110.1 M | gas | ||||
| a1 | 5 | C-C str | 810 | E | CF | |||||
| e | 6 | CD3 d-str | 2235 | A | 2234.8 M | gas | ||||
| e | 7 | CD3 d-deform | 1048 | A | 1048.2 M | gas | ||||
| e | 8 | CD3 rock | 834 | A | 834.4 W | gas | ||||
| e | 9 | CD bend | 492 | B | 492 VS | gas | ||||
| e | 10 | CCC bend | 294 | B | 294 M | gas | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| M | Medium |
| W | Weak |
| FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
| CF | Calculated frequency |
| A | 0~1 cm-1 uncertainty |
| B | 1~3 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.
Person and Nicole, 1970
Person, J.C.; Nicole, P.P.,
Isotope effects in the photoionization yields and the absorption cross sections for acetylene, propyne, and propene,
J. Chem. Phys., 1970, 53, 1767. [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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