Methane, isocyanato-
- Formula: C2H3NO
- Molecular weight: 57.0513
- IUPAC Standard InChI: InChI=1S/C2H3NO/c1-3-2-4/h1H3
- IUPAC Standard InChIKey: HAMGRBXTJNITHG-UHFFFAOYSA-N
- CAS Registry Number: 624-83-9
- 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: Isocyanic acid, methyl ester; Methyl isocyanate; CH3NCO; Isocyanate de methyle; Isocyanatomethane; Methyl carbonimide; Methyl isocyanat; Methylisocyanaat; Metil isocianato; MIC; Methylisokyanat; Rcra waste number P064; TL 1450; UN 2480; NSC 64323
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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: Marilyn E. Jacox
State: X
| Vib. sym. |
No. | Approximate type of mode |
cm-1 | Med. | Method | References | |
|---|---|---|---|---|---|---|---|
| a' | 1 | CH3 a-stretch | 3042 | w T | gas | IR | Pasinszki and Westwood, 1995 |
| 2 | CH3 s-stretch | 2968 | gas | IR | Pasinszki and Westwood, 1995 | ||
| 3 | OCN a-stretch | 2263 | vs | gas | IR | Pasinszki and Westwood, 1995 | |
| 6 | CH3 rock | 1213 | gas | IR | Pasinszki and Westwood, 1995 | ||
| 7 | Skel. stretch | 1112 | gas | IR | Pasinszki and Westwood, 1995 | ||
| 8 | Skel. stretch | 883 | T | gas | IR | Pasinszki and Westwood, 1995 | |
| a | 11 | CH3 a-stretch | 3017 | gas | IR | Pasinszki and Westwood, 1995 | |
| 12 | CH3 a-deform. | 1462 | gas | IR | Pasinszki and Westwood, 1995 | ||
Additional references: Jacox, 1998, page 326
Notes
| w | Weak |
| vs | Very strong |
| T | Tentative assignment or approximate value |
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.
Pasinszki and Westwood, 1995
Pasinszki, T.; Westwood, N.P.C.,
He I Photoelectron, photoionization mass spectroscopy, mid-infrared, and ab initio study of the unstable CH3OCN molecule,
J. Phys. Chem., 1995, 99, 1649. [all data]
Jacox, 1998
Jacox, M.E.,
Vibrational and electronic energy levels of polyatomic transient molecules: supplement A,
J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017
. [all data]
Notes
Go To: Top, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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