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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Vibrational and/or electronic energy levels
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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, 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.
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, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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