Hydrogen isocyanide

Formula: CHN
Molecular weight: 27.0253
IUPAC Standard InChI: InChI=1S/CHN/c1-2/h2H
IUPAC Standard InChIKey: QIUBLANJVAOHHY-UHFFFAOYSA-N
CAS Registry Number: 6914-07-4
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Data at other public NIST sites:
- Microwave spectra (on physics lab web site)
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Gas phase ion energetics data

Go To: Top, Vibrational and/or electronic energy levels, References, Notes

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

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

View reactions leading to CHN⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	772.3	kJ/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	739.8	kJ/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
12.5 ± 0.1	IMB	Bieri and Jonsson, 1978	LLK

Vibrational and/or electronic energy levels

Go To: Top, Gas phase ion energetics data, References, Notes

Data compiled by: Marilyn E. Jacox

State: A ?

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


T_o = 32850	gas	A-X	250	305	Krishnamachari and Venkatasubramanian, 1986

State: A

Approximate type of mode	cm^-1	Med.	Method	References


CN stretch	1005	gas	UV	Krishnamachari and Venkatasubramanian, 1986

State: X

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


Σ⁺	1	NH stretch	3652.65		gas	IR	Arrington and Ogryzlo, 1975 Maki and Sams, 1981 Burkholder, Sinha, et al., 1987 Arunan, Manke, et al., 1993 Nezu, Amano, et al., 1998 He and Macdonald, 1999 Maki and Mellau, 2001 Mellau, 2010
	1	NH stretch	3643.1		Ne	IR	Forney, Thompson, et al., 1992
	1	NH stretch	3620	s	Ar	IR	Milligan and Jacox, 1967
	1	NH stretch	3583	vs	Ar	IR	Milligan and Jacox, 1963 Milligan and Jacox, 1967
	1	NH stretch	3598.6		Kr	IR	Pettersson, Lundell, et al., 1998
	1	NH stretch	3577.0		Xe	IR	Pettersson, Lundell, et al., 1998
	1	NH stretch	3567	s	N₂	IR	Milligan and Jacox, 1967
Π	2	Bend	462.72		gas	IR	Burkholder, Sinha, et al., 1987 Maki and Mellau, 2001
	2	Bend	477	s	Ar	IR	Milligan and Jacox, 1967
	2	Bend	535	s	Ar	IR	Milligan and Jacox, 1963
	2	Bend	478.2		Kr	IR	Pettersson, Lundell, et al., 1998
	2	Bend	477.0		Xe	IR	Pettersson, Lundell, et al., 1998
	2	Bend	559	s	N₂	IR	Milligan and Jacox, 1967
Σ⁺	3	NC stretch	2023.86		gas	IR	Burkholder, Sinha, et al., 1987 Nezu, Amano, et al., 1998 Maki and Mellau, 2001
	3	NC stretch	2025.4		Ne	IR	Forney, Thompson, et al., 1992
	3	NC stretch	2029	w	Ar	IR	Milligan and Jacox, 1967
	3	NC stretch	2032	w	Ar	IR	Milligan and Jacox, 1963
	3	NC stretch	2024.7		Kr	IR	Pettersson, Lundell, et al., 1998
	3	NC stretch	2021.0		Xe	IR	Pettersson, Lundell, et al., 1998
	3	NC stretch	2035	w	N₂	IR	Milligan and Jacox, 1967

Additional references: Jacox, 1994, page 38; Jacox, 1998, page 145; Jacox, 2003, page 33; Pearson, Creswell, et al., 1976; Creswell and Robiette, 1978; Woods, 1988; Okabayashi and Tanimoto, 1993; Northrup, Bethardy, et al., 1997; Thorwirth, Muller, et al., 2000; Amano and Zelinger, 2002

Notes

Weak

Strong

Very strong

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

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Bieri and Jonsson, 1978
Bieri, G.; Jonsson, B.-O., HNC⁺ radical cation studied by charge-exchange mass spectrometry, Chem. Phys. Lett., 1978, 56, 446. [all data]

Krishnamachari and Venkatasubramanian, 1986
Krishnamachari, S.L.N.G.; Venkatasubramanian, R., Electronic Absorption Spectra of HNC and DNC, Spectrosc. Lett., 1986, 19, 1, 55, https://doi.org/10.1080/00387018608069219 . [all data]

Arrington and Ogryzlo, 1975
Arrington, C.A.; Ogryzlo, E.A., Infrared emission from gaseous HNC, J. Chem. Phys., 1975, 63, 8, 3670, https://doi.org/10.1063/1.431764 . [all data]

Maki and Sams, 1981
Maki, A.G.; Sams, R.L., High temperature, high resolution infrared spectral measurements on the HNC--HCN equilibrium system, J. Chem. Phys., 1981, 75, 9, 4178, https://doi.org/10.1063/1.442645 . [all data]

Burkholder, Sinha, et al., 1987
Burkholder, J.B.; Sinha, A.; Hammer, P.D.; Howard, C.J., High-resolution Fourier transform infrared spectroscopy of the fundamental bands of HNC, J. Mol. Spectrosc., 1987, 126, 1, 72, https://doi.org/10.1016/0022-2852(87)90077-4 . [all data]

Arunan, Manke, et al., 1993
Arunan, E.; Manke, G., II; Setser, D.W., Infrared chemiluminescence studies of H + BrCN and H abstraction by CN reactions. Importance of the HNC channel, Chem. Phys. Lett., 1993, 207, 1, 81, https://doi.org/10.1016/0009-2614(93)85015-G . [all data]

Nezu, Amano, et al., 1998
Nezu, M.; Amano, T.; Kawaguchi, K., Transition Dipole Moments for the Vibrational Fundamentals of HNC Determined from the Herman--Wallis Effect, J. Mol. Spectrosc., 1998, 192, 1, 41, https://doi.org/10.1006/jmsp.1998.7661 . [all data]

He and Macdonald, 1999
He, G.; Macdonald, R.G., Experimental determination of the υ1 fundamental vibrational transition moment for HNC, Chem. Phys. Lett., 1999, 301, 1-2, 175, https://doi.org/10.1016/S0009-2614(98)01445-6 . [all data]

Maki and Mellau, 2001
Maki, A.G.; Mellau, G.Ch., High-Temperature Infrared Emission Measurements on HNC, J. Mol. Spectrosc., 2001, 206, 1, 47, https://doi.org/10.1006/jmsp.2000.8279 . [all data]

Mellau, 2010
Mellau, G.Ch., The band system of HNC, J. Mol. Spectrosc., 2010, 264, 1, 2, https://doi.org/10.1016/j.jms.2010.08.001 . [all data]

Forney, Thompson, et al., 1992
Forney, D.; Thompson, W.E.; Jacox, M.E., The vibrational spectra of molecular ions isolated in solid neon. IX. HCN+, HNC+, and CN-, J. Chem. Phys., 1992, 97, 3, 1664, https://doi.org/10.1063/1.463963 . [all data]

Milligan and Jacox, 1967
Milligan, D.E.; Jacox, M.E., Spectroscopic Study of the Vacuum-Ultraviolet Photolysis of Matrix-Isolated HCN and Halogen Cyanides. Infrared Spectra of the Species CN and XNC, J. Chem. Phys., 1967, 47, 1, 278, https://doi.org/10.1063/1.1711859 . [all data]

Milligan and Jacox, 1963
Milligan, D.E.; Jacox, M.E., Infrared Spectroscopic Evidence for the Species HNC, J. Chem. Phys., 1963, 39, 3, 712, https://doi.org/10.1063/1.1734312 . [all data]

Pettersson, Lundell, et al., 1998
Pettersson, M.; Lundell, J.; Khriachtchev, L.; Rasanen, M., Neutral rare-gas containing charge-transfer molecules in solid matrices. III. HXeCN, HXeNC, and HKrCN in Kr and Xe, J. Chem. Phys., 1998, 109, 2, 618, https://doi.org/10.1063/1.476599 . [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]

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]

Pearson, Creswell, et al., 1976
Pearson, E.F.; Creswell, R.A.; Winnewisser, M.; Winnewisser, G., Z. Naturforsch., 1976, 31a, 1394. [all data]

Creswell and Robiette, 1978
Creswell, R.A.; Robiette, A.G., On the anharmonic force field and equilibrium structure of HNC, Mol. Phys., 1978, 36, 3, 869, https://doi.org/10.1080/00268977800101991 . [all data]

Woods, 1988
Woods, R.C., Microwave Spectroscopy of Molecular Ions in the Laboratory and in Space [and Discussion], Phil. Trans. Roy. Soc. (London) A324, 1988, 324, 1578, 141, https://doi.org/10.1098/rsta.1988.0007 . [all data]

Okabayashi and Tanimoto, 1993
Okabayashi, T.; Tanimoto, M., Millimeter and submillimeter wave spectroscopy of HNC and DNC in the vibrationally excited states, J. Chem. Phys., 1993, 99, 5, 3268, https://doi.org/10.1063/1.465135 . [all data]

Northrup, Bethardy, et al., 1997
Northrup, F.J.; Bethardy, G.A.; Macdonald, R.G., Infrared Absorption Spectroscopy of HNC in the Region 2.6 to 3.1 μm, J. Mol. Spectrosc., 1997, 186, 2, 349, https://doi.org/10.1006/jmsp.1997.7464 . [all data]

Thorwirth, Muller, et al., 2000
Thorwirth, S.; Muller, H.S.P.; Lewen, F.; Gendriesch, R.; Winnewisser, G., Astron. Astrophys., 2000, 363, L37. [all data]

Amano and Zelinger, 2002
Amano, T.; Zelinger, Z., Submillimeter-Wave Spectroscopy of HNC Produced in an Extended Negative Glow Discharge, J. Mol. Spectrosc., 2002, 211, 2, 273, https://doi.org/10.1006/jmsp.2001.8508 . [all data]

Notes

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

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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