Propyne-3,3,3-d1
- Formula: C3HD3
- Molecular weight: 43.0823
- IUPAC Standard InChI: InChI=1S/C3H4/c1-3-2/h1H,2H3/i2D3
- IUPAC Standard InChIKey: MWWATHDPGQKSAR-BMSJAHLVSA-N
- CAS Registry Number: 13025-73-5
- 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 |
|---|---|---|
| 10.62 ± 0.05 | EI | Collin and Lossing, 1958 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3D3+ | 12.16 ± 0.06 | H | EI | Collin and Lossing, 1958 | |
| C3HD2+ | 12.22 ± 0.05 | D | EI | Collin and Lossing, 1958 |
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 | CH str | 3336 | A | 3335.8 S | gas | ||||
| a1 | 2 | CD3 s-str | 2110 | E | 2121.0 M | gas | FR(ν2+2ν7) | |||
| a1 | 2 | CD3 s-str | 2110 | E | 2077.0 M | gas | ||||
| a1 | 3 | C≡C str | 2142 | A | 2142.0 M | gas | ||||
| a1 | 4 | CD3 s-deform | 1115 | B | 1115 M | gas | ||||
| a1 | 5 | C-C str | 830 | B | 830 W | gas | OV(ν8) | |||
| e | 6 | CD3 d-str | 2235 | A | 2234.9 M | gas | ||||
| e | 7 | CD3 d-deform | 1048 | A | 1048.2 M | gas | ||||
| e | 8 | CD3 rock | 835 | A | 835.4 W | gas | OV(ν5) | |||
| e | 9 | CH bend | 633 | B | 633 S | gas | ||||
| e | 10 | CCC bend | 305 | B | 304.5 M | gas | ||||
Source: Shimanouchi, 1972
Notes
| S | Strong |
| M | Medium |
| W | Weak |
| FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
| OV | Overlapped by band indicated in parentheses. |
| 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.
Collin and Lossing, 1958
Collin, J.; Lossing, F.P.,
Mass spectra of propyne and propyne-d3, and the appearance potentials of C3H4+, C3H3+ and equivalent deuterated ions,
J. Am. Chem. Soc., 1958, 80, 1568. [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
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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