Propene-d6
- Formula: C3D6
- Molecular weight: 48.1167
- IUPAC Standard InChI: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3/i1D2,2D3,3D
- IUPAC Standard InChIKey: QQONPFPTGQHPMA-QNYGJALNSA-N
- CAS Registry Number: 1517-52-8
- 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. - Isotopologues:
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Data at other public NIST sites:
- 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 by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C3D6+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.76 ± 0.01 | 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: D3h Symmetry Number σ = 6
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1' | 1 | CD2 s-str | 2236 | C | ia | 2236 VS p | liq. | |||
| a1' | 2 | CD2 scis | 1274 | D | ia | 1274 S p | liq. | |||
| a1' | 3 | Ring str | 956 | C | ia | 956 S p | liq. | |||
| a1 | 4 | CD2 twist | 800 | D | 800 ia VW | gas | ia | CF | ||
| a2' | 5 | CD2 wag | 870 | D | 875 ia | sln. | ia | CF, OC(ν5+ν11) | ||
| a2 | 6 | CD2 a-str | 2336 | C | 2336 VS | gas | ia | |||
| a2 | 7 | CD2 rock | 614 | C | 614 W | gas | ia | |||
| e' | 8 | CD2 s-str | 2211 | C | 2211 VS | gas | 2204 W dp | liq. | ||
| e' | 9 | CD2 scis | 1072 | C | 1072 S | gas | 1068 W dp | liq. | ||
| e' | 10 | CD2 wag | 885 | C | 885 M | gas | 884 M dp | liq. | ||
| e' | 11 | Ring deform | 717 | C | 717 VS | gas | 721 M dp | liq. | ||
| e | 12 | CD2 a-str | 2329 | C | ia | 2329 S p | liq. | |||
| e | 13 | CD2 twist | 940 | E | ia | CF, OC(2ν13) | ||||
| e | 14 | CD2 rock | 528 | C | ia | 528 W dp | liq. | |||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| ia | Inactive |
| p | Polarized |
| dp | Depolarized |
| OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
| CF | Calculated frequency |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 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
- 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.