Acetonitrile
- Formula: C2H3N
- Molecular weight: 41.0519
- IUPAC Standard InChI: InChI=1S/C2H3N/c1-2-3/h1H3
- IUPAC Standard InChIKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
- CAS Registry Number: 75-05-8
- 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. - Other names: Cyanomethane; Ethanenitrile; Ethyl nitrile; Methane, cyano-; Methanecarbonitrile; Methyl cyanide; CH3CN; Acetonitril; Cyanure de methyl; USAF EK-488; Methylkyanid; NA 1648; NCI-C60822; Rcra waste number U003; UN 1648; Ethanonitrile
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Gas phase thermochemistry data
- Condensed phase thermochemistry data
- Phase change data
- Reaction thermochemistry data: reactions 1 to 50, reactions 51 to 100, reactions 101 to 150, reactions 151 to 188
- Henry's Law data
- Gas phase ion energetics data
- Ion clustering data
- IR Spectrum
- Mass spectrum (electron ionization)
- UV/Visible spectrum
- Gas Chromatography
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
- NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data)
- NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Vibrational and/or electronic energy levels
Go To: Top, 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 | 2954 | A | 2954.1 M | gas | 2942 VS | liq. | ||
| a1 | 2 | CN str | 2267 | A | 2266.5 M | gas | 2249 S | liq. | ||
| a1 | 3 | CH3 s-deform | 1385 | C | 1376 M | liq. | OC(ν3+ν4) | |||
| a1 | 4 | CC str | 920 | A | 920.2 S | gas | 918 S | liq. | ||
| e | 5 | CH3 d-str | 3009 | A | 3009.2 S | gas | 2999 S | liq. | ||
| e | 6 | CH3 d-deform | 1448 | D | 1447.9 S | gas | 1440 M b | liq. | FR(ν7+ν8) | |
| e | 7 | CH3 rock | 1041 | A | 1040.8 M | gas | ||||
| e | 8 | CCN bend | 362 | B | 362 S | gas | 380 S | liq. | ||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| b | Broad |
| FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
| OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
| A | 0~1 cm-1 uncertainty |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 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
- 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.