C3H3D3
- Formula: C3H3D3
- Molecular weight: 45.0982
- CAS Registry Number: 1482-88-8
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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: John E. Bartmess
View reactions leading to C3H3D3+ (ion structure unspecified)
De-protonation reactions
C3H2D3- + = C3H3D3
By formula: C3H2D3- + H+ = C3H3D3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 382.7 ± 4.0 | kcal/mol | D-EA | Oakes and Ellison, 1983 | gas phase |
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 | CH3 s-str | 2920 | E | 2941.0 M | gas | FR(2ν7) | |||
| a1 | 1 | CH3 s-str | 2920 | E | 2881.0 M | gas | FR(2ν7) | |||
| a1 | 2 | CD str | 2617 | B | 2616.8 S | gas | ||||
| a1 | 3 | C≡C str | 2060 | C | 2060.3 W | gas | ||||
| a1 | 4 | CH3 s-deform | 1378 | E | 1378 W | gas | OV(ν7) | |||
| a1 | 5 | C-C str | 886 | E | CF | |||||
| e | 6 | CH3 d-str | 3009 | B | 3008.9 M | gas | ||||
| e | 7 | CH3 deform | 1454 | B | 1453.5 M | gas | ||||
| e | 8 | CH3 rock | 1051 | B | 1051.0 W | gas | ||||
| e | 9 | CD bend | 498 | B | 497.5 S | gas | ||||
| e | 10 | CCC bend | 314 | B | 314 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. |
| CF | Calculated frequency |
| OV | Overlapped by band indicated in parentheses. |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 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.
Oakes and Ellison, 1983
Oakes, J.M.; Ellison, B.G.,
Photoelectron spectroscopy of the allenyl anion CH2=C=CH-,
J. Am. Chem. Soc., 1983, 105, 2969. [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:
ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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