Isocyanogen

Formula: C₂N₂
Molecular weight: 52.0348
IUPAC Standard InChI: InChI=1S/C2N2/c1-4-2-3
IUPAC Standard InChIKey: NHFDIUPJVYYTLG-UHFFFAOYSA-N
CAS Registry Number: 83951-85-3
Chemical structure:
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Gas phase ion energetics data

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Data compiled by: Sharon G. Lias and Joel F. Liebman

Ionization energy determinations

IE (eV)	Method	Reference	Comment
12.873	PE	Grabandt, De Lange, et al., 1989	Species erroneously identifed as bisisocyanide (CNNC) in this paper. Correct identification established in Stroh et al, Chem. Phys. Lett., 1989, 160, 105.

Vibrational and/or electronic energy levels

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Data compiled by: Marilyn E. Jacox

State: A

Energy (cm^-1)		Med.	References


T_o = 42523	U	gas	Lynch, Bechtel, et al., 2007

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


a'	5	Bend	200	T	gas	PF	Lynch, Bechtel, et al., 2007

State: X

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


Σ⁺	1	CN s-stretch	2302.00		gas	IR CARS	Stroh and Winnewisser, 1989 Stroh, Winnewisser, et al., 1994 Li, Wong, et al., 2003
	1	CN s-stretch	2303.7	vs	Ne	IR	Jacox and Thompson, 2007
	1	CN s-stretch	2294.4		Ar	IR	Stroh, Winnewisser, et al., 1989
	2	CN a-stretch	2059.73		gas	IR CARS	Stroh and Winnewisser, 1989 Stroh, Winnewisser, et al., 1994 McNaughton, Metha, et al., 1995 Li, Wong, et al., 2003
	2	CN a-stretch	2060.8	vs	Ne	IR	Jacox and Thompson, 2007
	2	CN a-stretch	2053.7		Ar	IR	Stroh, Winnewisser, et al., 1989
	3	N-C stretch	974.42		gas	IR	Stroh, Winnewisser, et al., 1993
	3	N-C stretch	883.93		gas	IR	Stroh, Winnewisser, et al., 1993
	3	N-C stretch	980.3	w m	Ne	IR	Jacox and Thompson, 2007
	3	N-C stretch	889.6	w	Ne	IR	Jacox and Thompson, 2007
	3	N-C stretch	979.2		Ar	IR	Stroh, Winnewisser, et al., 1989
Π	4	Bend	463.69		gas	IR	Stroh, Winnewisser, et al., 1989 Winnewisser, Seibert, et al., 1992 Stroh, Winnewisser, et al., 1993
	4	Bend	468.2	m	Ne	IR	Jacox and Thompson, 2007
	4	Bend	468.5		Ar	IR	Stroh, Winnewisser, et al., 1989
	4	Bend	467.2		Ar	IR	Stroh, Winnewisser, et al., 1989
	5	Bend	194.93		gas	IR	Stroh and Winnewisser, 1989 Stroh, Winnewisser, et al., 1993
	5	Bend	200	T	Ar	IR	Stroh and Winnewisser, 1989

Additional references: Jacox, 1994, page 185; Jacox, 1998, page 248; Yamada, Markus, et al., 1989; Gerry, Stroh, et al., 1990

Notes

Weak

Medium

Very strong

Upper bound

Tentative assignment or approximate value

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

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

Grabandt, De Lange, et al., 1989
Grabandt, O.; De Lange, C.A.; Mooyman, JR.; Van Der Does, T.; Bickelhaupt, F., He(I) photoelectron spectroscopy of diisocyanogen (CNNC), Chem. Phys. Lett., 1989, 155, 221. [all data]

Lynch, Bechtel, et al., 2007
Lynch, W.B.; Bechtel, H.A.; Steeves, A.H.; Curley, J.J.; Field, R.W., Observation of the A [sup 1]A[sup ´´] state of isocyanogen, J. Chem. Phys., 2007, 126, 24, 244307, https://doi.org/10.1063/1.2745295 . [all data]

Stroh and Winnewisser, 1989
Stroh, F.; Winnewisser, M., Isocyanogen, CNCN: Infrared and microwave spectra and structure, Chem. Phys. Lett., 1989, 155, 1, 21, https://doi.org/10.1016/S0009-2614(89)87353-1 . [all data]

Stroh, Winnewisser, et al., 1994
Stroh, F.; Winnewisser, M.; Winnewisser, B.P., The high-resolution Fourier transform infrared spectrum of isocyanogen, CNCN: rovibrational analysis of the ν, Can. J. Phys., 1994, 72, 11-12, 1252, https://doi.org/10.1139/p94-161 . [all data]

Li, Wong, et al., 2003
Li, P.; Wong, L.K.; Fan, W.Y., Vibrational spectroscopy and 266 nm photochemistry of NCNCS and CNCN, Chem. Phys. Lett., 2003, 380, 1-2, 117, https://doi.org/10.1016/j.cplett.2003.09.016 . [all data]

Jacox and Thompson, 2007
Jacox, M.E.; Thompson, W.E., Infrared spectroscopy and photochemistry of NCCN[sup +] and CNCN[sup +] trapped in solid neon, J. Chem. Phys., 2007, 126, 5, 054308, https://doi.org/10.1063/1.2433945 . [all data]

Stroh, Winnewisser, et al., 1989
Stroh, F.; Winnewisser, B.P.; Winnewisser, M.; Reisenauer, H.P.; Maier, G.; Goede, S.J.; Bickelhaupt, F., Matrix-isolation infrared investigation of the flash vacuum thermolysis of norbornadienone azine, Chem. Phys. Lett., 1989, 160, 2, 105, https://doi.org/10.1016/0009-2614(89)87565-7 . [all data]

McNaughton, Metha, et al., 1995
McNaughton, D.; Metha, G.F.; Tay, R., Generation of transient species by laser induced pyrolysis. The high resolution fourier transform infrared spectrum of NCN, Chem. Phys., 1995, 198, 1-2, 107, https://doi.org/10.1016/0301-0104(95)00120-D . [all data]

Stroh, Winnewisser, et al., 1993
Stroh, F.; Winnewisser, M.; Winnewisser, B.P., The High-Resolution Fourier Transform Infrared Spectrum of Isocyanogen, CNCN: Rovibrational Analysis of the ν4, ν5, and ν4 + ν5 Band Systems and the Fermi Dyad ν3 and 2ν4, J. Mol. Spectrosc., 1993, 162, 2, 435, https://doi.org/10.1006/jmsp.1993.1296 . [all data]

Winnewisser, Seibert, et al., 1992
Winnewisser, M.; Seibert, J.W.G.; Yamada, K.M.T., Rotational spectrum of CNCN in excited vibrational states, J. Mol. Spectrosc., 1992, 153, 1-2, 635, https://doi.org/10.1016/0022-2852(92)90499-E . [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, 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]

Yamada, Markus, et al., 1989
Yamada, K.M.T.; Markus, M.W.; Winnewisser, G.; Joentgen, W.; Kock, R.; Voegl, E.; Altenbach, H.-J., Isocyanogen as a pyrolysis product of N-cyano-2,3-diphenyl-cyclopropeneimine, Chem. Phys. Lett., 1989, 160, 2, 113, https://doi.org/10.1016/0009-2614(89)87566-9 . [all data]

Gerry, Stroh, et al., 1990
Gerry, M.C.L.; Stroh, F.; Winnewisser, M., The microwave fourier transform, millimeter-wave, and submillimeter-wave rotational spectra of isocyanogen, CNCN, J. Mol. Spectrosc., 1990, 140, 1, 147, https://doi.org/10.1016/0022-2852(90)90013-G . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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