[1-2H1]acetaldehyde
- Formula: C2H3DO
- Molecular weight: 45.0587
- CAS Registry Number: 4122-13-8
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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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 10.21 | PI | Jochims, Lohr, et al., 1978 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CDO+ | 11.95 | ? | PI | Jochims, Lohr, et al., 1978 | |
| CHO+ | 12.67 | ? | PI | Jochims, Lohr, et al., 1978 | |
| CH2D+ | 14.18 | ? | PI | Jochims, Lohr, et al., 1978 | |
| CH3+ | 14.26 | ? | PI | Jochims, Lohr, et al., 1978 | |
| CH3D+ | 12.76 | ? | PI | Jochims, Lohr, et al., 1978 | |
| C2H3O+ | 10.92 | D | PI | Jochims, Lohr, et al., 1978 |
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: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH3 d-str | 3028 | C | 3028 M | gas | 2998 | liq. | ||
| a' | 2 | CH3 s-str | 2917 | D | 2917 | liq. | ||||
| a' | 3 | CD str | 2071 | C | 2071 W | gas | 2097 | liq. | ||
| a' | 4 | CO str | 1743 | C | 1743 VS | gas | 1702 | liq. | ||
| a' | 5 | CH3 d-deform | 1442 | C | 1442 S | gas | 1426 | liq. | ||
| a' | 6 | CD bend | 1109 | C | 1109 S | gas | 1111 | liq. | ||
| a' | 7 | CD3 s-deform | 1353 | C | 1353 S | gas | 1343 | liq. | ||
| a' | 8 | CC str | 1043 | C | 1043 W | gas | 1080 | liq. | ||
| a' | 9 | CH3 rock | 849 | C | 849 M | gas | 858 | liq. | ||
| a' | 10 | CCO deform | 500 | C | 500 S | gas | 505 | liq. | ||
| a | 11 | CH3 d-str | 2970 | C | 2970 M | gas | 2965 | liq. | ||
| a | 12 | CH3 d-deform | 1420 | C | 1420 S | gas | 1426 | liq. | ||
| a | 13 | CH3 rock | 802 | C | 802 W | gas | 820 | liq. | ||
| a | 14 | CD bend | 668 | C | 668 W | gas | 674 | liq. | ||
| a | 15 | Torsion | 145 | D | 145 | gas | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 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.
Jochims, Lohr, et al., 1978
Jochims, H.-W.; Lohr, W.; Baumgartel, H.,
Photoionization mass spectrometry studies of deuterated acetaldehydes CH3CDO and CD3CHO,
Chem. Phys. Lett., 1978, 54, 594. [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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