Ethane-1,1,1-d3
- Formula: C2H3D3
- Molecular weight: 33.0875
- CAS Registry Number: 2031-95-0
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Gas phase ion energetics data
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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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 11.5 ± 0.1 | EI | Suzuki and Maeda, 1977 | LLK |
| 11.78 ± 0.03 | EI | D'Or, Collin, et al., 1966 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CD3+ | 15.10 ± 0.10 | CH3 | EI | D'Or, Collin, et al., 1966 | RDSH |
| CHD2+ | 14.97 ± 0.10 | CH2D | EI | D'Or, Collin, et al., 1966 | RDSH |
| CH2D+ | 14.94 ± 0.14 | CHD2 | EI | D'Or, Collin, et al., 1966 | RDSH |
| CH3+ | 15.15 | ? | EI | D'Or, Collin, et al., 1966 | RDSH |
| C2HD+ | 15.50 ± 0.10 | ? | EI | D'Or, Collin, et al., 1966 | RDSH |
| C2HD3+ | 12.81 ± 0.01 | H2 | EI | D'Or, Collin, et al., 1966 | RDSH |
| C2H2D+ | 15.5 ± 0.1 | ? | EI | D'Or, Collin, et al., 1966 | RDSH |
| C2H2D2+ | 12.35 ± 0.06 | HD | EI | D'Or, Collin, et al., 1966 | RDSH |
| C2H2D3+ | 12.2 ± 0.1 | H | EI | Suzuki and Maeda, 1977 | LLK |
| C2H2D3+ | 12.52 ± 0.08 | H | EI | D'Or, Collin, et al., 1966 | RDSH |
| C2H3D+ | 12.75 ± 0.10 | D2 | EI | D'Or, Collin, et al., 1966 | RDSH |
| HD+ | 38.2 ± 0.8 | ? | EI | Suzuki and Maeda, 1977 | LLK |
| D2+ | 35.2 ± 0.8 | ? | EI | Suzuki and Maeda, 1977 | LLK |
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 | CH3 s-str | 2912 | E | 2955.1 S | gas | 2955.5 | gas | FR(2ν9) | |
| a1 | 1 | CH3 s-str | 2912 | E | 2897.4 S | gas | 2898.2 | gas | FR(2ν9) | |
| a1 | 2 | CD3 s-str | 2098 | E | 2139.6 S | gas | FR(2ν11) | |||
| a1 | 2 | CD3 s-str | 2098 | E | 2089.7 S | gas | FR(2ν11) | |||
| a1 | 3 | CH3 s-deform | 1387 | B | 1386.6 W | gas | ||||
| a1 | 4 | CD3 s-deform | 1122 | B | 1122.0 W | gas | ||||
| a1 | 5 | CC str | 904 | A | 903.8 VW | gas | 904.7 | gas | ||
| a2 | 6 | Torsion | 253 | B | 253 VW | gas | ||||
| e | 7 | CH3 d-str | 2977 | D | 2976.5 S | gas | 2976.6 | gas | ||
| e | 8 | CD3 d-str | 2240 | E | 2240 S | gas | ||||
| e | 9 | CH3 d-deform | 1471 | A | 1471.1 M | gas | ||||
| e | 10 | CH3 rock | 1115 | B | 1115.0 W | gas | ||||
| e | 11 | CD3 d-deform | 1066 | B | 1065.7 M | gas | 1062.6 | gas | ||
| e | 12 | CD3 rock | 678 | A | 678.4 M | gas | ||||
Source: Shimanouchi, 1972
Notes
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
| A | 0~1 cm-1 uncertainty |
| B | 1~3 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, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Suzuki and Maeda, 1977
Suzuki, I.H.; Maeda, K.,
Ionization efficiency curves of ethane by electron impact,
Int. J. Mass Spectrom. Ion Phys., 1977, 24, 147. [all data]
D'Or, Collin, et al., 1966
D'Or, L.; Collin, J.E.; Longree, J.,
Ionisation et dissociation de l'ethane sous l'impact electronique. Spectres de masse et phenomenes d'echange dans C2H6, C2H5D, CH3CD3 et C2D6,
Bull. Classe Sci. Acad. Roy. Belg., 1966, 52, 518. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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