CH3CNO

Formula: C₂H₃NO
Molecular weight: 57.0513
CAS Registry Number: 7063-95-8
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Data at other public NIST sites:
- Gas Phase Kinetics Database
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Vibrational and/or electronic energy levels

State: X

Vib. sym.	No.	Approximate type of mode	cm^-1		Med.	Method	References


a₁	1	CH₃ s-stretch	2943	w	gas	IR	Pasinszki and Westwood, 2001
	2	CNO a-stretch	2311	vs	gas	IR	Pasinszki and Westwood, 2001
	2	CNO a-stretch	2309		Ar	IR	Mielke, Hawkins, et al., 1989
	3	CH₃ s-deform.	1394		gas	IR	Pasinszki and Westwood, 2001
	3	CH₃ s-deform.	1381		Ar	IR	Mielke, Hawkins, et al., 1989
	4	CNO s-stretch	1348		gas	IR	Pasinszki and Westwood, 2001
	4	CNO s-stretch	1332		Ar	IR	Mielke, Hawkins, et al., 1989
	5	CC stretch	785		gas	IR	Pasinszki and Westwood, 2001
	5	CC stretch	780		Ar	IR	Mielke, Hawkins, et al., 1989
e	6	CH₃ a-stretch	3022	w T	gas	IR	Pasinszki and Westwood, 2001
	7	CH₃ a-deform.	1453	w	gas	IR	Pasinszki and Westwood, 2001
	8	CH₃ rock	1034	w T	gas	IR	Pasinszki and Westwood, 2001
	9	CNO bend	477	w	gas	IR	Pasinszki and Westwood, 2001

Additional references: Jacox, 1994, page 366; Jacox, 2003, page 338; Bodenseh and Morgenstern, 1970; Blackburn, Brown, et al., 1970; Winnewisser, Pearson, et al., 1982

Notes

Weak

Very strong

Tentative assignment or approximate value

References

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Pasinszki and Westwood, 2001
Pasinszki, T.; Westwood, N.P.C., Gas-Phase Spectroscopy of the Unstable Acetonitrile, J. Phys. Chem. A, 2001, 105, 8, 1244, https://doi.org/10.1021/jp002851z . [all data]

Mielke, Hawkins, et al., 1989
Mielke, Z.; Hawkins, M.; Andrews, L., Matrix reactions of oxygen atoms with methyl cyanide: infrared spectra of hydroxyacetonitrile and acetonitrile N-oxide, J. Phys. Chem., 1989, 93, 2, 558, https://doi.org/10.1021/j100339a015 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Bodenseh and Morgenstern, 1970
Bodenseh, H.K.; Morgenstern, K., Z. Naturforsch., 1970, 25a, 150. [all data]

Blackburn, Brown, et al., 1970
Blackburn, P.B.; Brown, R.D.; Burden, F.R.; Crofts, J.G.; Gillard, I.R., The microwave spectrum, structure, dipole moment, and 14N nuclear quadrupole coupling constant of acetonitrile-N-oxide, Chem. Phys. Lett., 1970, 7, 1, 102, https://doi.org/10.1016/0009-2614(70)80259-7 . [all data]

Winnewisser, Pearson, et al., 1982
Winnewisser, M.; Pearson, E.F.; Galica, J.; Winnewisser, B.P., Millimeter wave spectrum of acetonitrile oxide, CH3CNO, in the ν10 vibrational manifold: The ground state and the state v10 = 1, J. Mol. Spectrosc., 1982, 91, 1, 255, https://doi.org/10.1016/0022-2852(82)90044-3 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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