Nitrosyl cyanide

Formula: CN₂O
Molecular weight: 56.0235
IUPAC Standard InChI: InChI=1S/CN2O/c2-1-3-4
IUPAC Standard InChIKey: CAMRHYBKQTWSCM-UHFFFAOYSA-N
CAS Registry Number: 4343-68-4
Chemical structure:
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Gas phase ion energetics data

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Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV)	Method	Reference	Comment
10.93	PE	Jonkers, Mooyman, et al., 1981	LLK
11.50	PE	Kimura, Katsumata, et al., 1981	Vertical value; LLK

Vibrational and/or electronic energy levels

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Data compiled by: Marilyn E. Jacox

State: ?

Energy (cm^-1)		Med.	References


T_x = 46300	T	gas	Dorko and Buelow, 1975
			Nadler, Pfab, et al., 1984

State: ?

Energy (cm^-1)		Med.	References


T_x = 37000	T	gas	Nadler, Pfab, et al., 1984

State: ?

Energy (cm^-1)	Med.	References


T_d = 17085	gas	Nadler, Pfab, et al., 1984
		Nadler, Reisler, et al., 1984
		Noble, Nadler, et al., 1984

State: A

Energy (cm^-1)	Med.	Transition	λ_min (nm)	λ_max (nm)	References


T_o = 11339	gas	A-X	540	971	Horsewood and Kirby, 1971
					Dorko and Buelow, 1975
					Pfab, 1983
					Noble, Nadler, et al., 1984

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


a'	1	CN stretch	1956	gas	PF	Noble, Nadler, et al., 1984
	2	N=O stretch	1485	gas	PF	Noble, Nadler, et al., 1984
	3	C-N stretch	918	gas	PF	Noble, Nadler, et al., 1984
	4	NCN bend	543	gas	AB PF	Pfab, 1983 Noble, Nadler, et al., 1984
	5	CNO bend	212.5	gas	AB PF	Pfab, 1983 Noble, Nadler, et al., 1984
a	6	Torsion	411	gas	PF	Noble, Nadler, et al., 1984

State: X

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


a'	1	CN stretch	2170.0		gas	IR	Bak, Nicolaisen, et al., 1979
	1	CN stretch	2163.0	s	Ar	IR	Maier, Reisenauer, et al., 1997
	2	N=O stretch	1501.0		gas	IR	Bak, Nicolaisen, et al., 1979
	2	N=O stretch	1498.5	vs	Ar	IR	Maier, Reisenauer, et al., 1997
	3	C-N stretch	820.0		gas	IR	Dorko and Buelow, 1975 Bak, Nicolaisen, et al., 1979
	3	C-N stretch	809.5	s	Ar	IR	Maier, Reisenauer, et al., 1997
	4	NCN bend	588.5		gas	IR	Bak, Nicolaisen, et al., 1979
	4	NCN bend	576.1		Ar	IR	Maier, Reisenauer, et al., 1997
	5	CNO bend	212.0 ± 0.2		gas	IR	Nicolaisen and Nielsen, 1978
a	6	Torsion	264.2		gas	IR	Nicolaisen and Nielsen, 1978

Additional references: Jacox, 1994, page 188; Jacox, 2003, page 229; Dickinson, Kirby, et al., 1973; Dickinson, Kirby, et al., 1978; Nadler, Pfab, et al., 1983; Qian, Reisler, et al., 1987

Notes

Strong

Very strong

Tentative assignment or approximate value

Energy separation between the v = 0 levels of the excited and electronic ground states.

Energy separation between the band maximum of the excited electronic state and the v = 0 level of the ground state.

Photodissociation threshold

References

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Jonkers, Mooyman, et al., 1981
Jonkers, G.; Mooyman, R.; De Lange, C.A., Ultraviolet photoelectron spectroscopy of unstable species: Nitrosyl cyanide (ONCN), Chem. Phys., 1981, 57, 97. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Dorko and Buelow, 1975
Dorko, E.A.; Buelow, L., Vapor-phase infrared spectrum of nitrosyl cyanide, J. Chem. Phys., 1975, 62, 5, 1869, https://doi.org/10.1063/1.430671 . [all data]

Nadler, Pfab, et al., 1984
Nadler, I.; Pfab, J.; Reisler, H.; Wittig, C., The 540--900 nm photodissociation of 300 K NCNO: One- and two-photon processes, J. Chem. Phys., 1984, 81, 2, 653, https://doi.org/10.1063/1.447746 . [all data]

Nadler, Reisler, et al., 1984
Nadler, I.; Reisler, H.; Noble, M.; Wittig, C., Chem. Phys. Lett., 1984, 108, 115. [all data]

Noble, Nadler, et al., 1984
Noble, M.; Nadler, I.; Reisler, H.; Wittig, C., The rotationally resolved A 1A´´←X 1A´ spectrum of expansion cooled NCNO: Vibrational fundamentals, rotational constants, and perturbations, J. Chem. Phys., 1984, 81, 10, 4333, https://doi.org/10.1063/1.447444 . [all data]

Horsewood and Kirby, 1971
Horsewood, P.; Kirby, G.W., Chem. Commun., 1971, 1139. [all data]

Pfab, 1983
Pfab, J., Fourier-transform electronic absorption spectroscopy: The 800 nm near-infrared band system of nitrosyl cyanide (NCNO), Chem. Phys. Lett., 1983, 99, 5-6, 465, https://doi.org/10.1016/0009-2614(83)80175-4 . [all data]

Bak, Nicolaisen, et al., 1979
Bak, B.; Nicolaisen, F.M.; Nielsen, O.J.; Skaarup, S., Infrared spectra of nitrosyl cyanide and 8 isotopically substituted species. A general harmonic force field determined from experimental data and ab initio calculations, J. Mol. Struct., 1979, 51, 17, https://doi.org/10.1016/0022-2860(79)80265-3 . [all data]

Maier, Reisenauer, et al., 1997
Maier, G.; Reisenauer, H.P.; Eckwert, J.; Naumann, M.; De Marco, M., Angew. Chem., 1997, 109, 1795. [all data]

Nicolaisen and Nielsen, 1978
Nicolaisen, F.M.; Nielsen, O.J., Far infrared gas spectra of nitrosyl cyanide, J. Mol. Struct., 1978, 49, 1, 97, https://doi.org/10.1016/0022-2860(78)87009-4 . [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]

Dickinson, Kirby, et al., 1973
Dickinson, R.; Kirby, G.W.; Sweeny, J.G.; Tyler, J.K., Chem. Commun., 1973, 241. [all data]

Dickinson, Kirby, et al., 1978
Dickinson, R.; Kirby, G.W.; Sweeny, J.G.; Tyler, J.K., J. Chem. Soc., 1978, Faraday Trans. 2 74, 1393. [all data]

Nadler, Pfab, et al., 1983
Nadler, I.; Pfab, J.; Radhakrishnan, G.; Reisler, H.; Wittig, C., Simultaneous one- and two-photon processes in the photodissociation of NCNO using a tunable dye lasera), J. Chem. Phys., 1983, 79, 4, 2088, https://doi.org/10.1063/1.445996 . [all data]

Qian, Reisler, et al., 1987
Qian, C.X.W.; Reisler, H.; Wittig, C., Radiative and non-radiative processes in jet-cooled NCNO, Chem. Phys. Lett., 1987, 139, 2, 175, https://doi.org/10.1016/0009-2614(87)80173-2 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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