Butadiynyl

Formula: C₄H
Molecular weight: 49.0507
IUPAC Standard InChI: InChI=1S/C4H/c1-3-4-2/h1H
IUPAC Standard InChIKey: GRADOOOISCPIDG-UHFFFAOYSA-N
CAS Registry Number: 53561-65-2
Chemical structure:
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Other names: C4H
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Vibrational and/or electronic energy levels

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State: B

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


T_o = 24033.432 ± 0.006	gas	B-X	400	417	Hishina, Kohguchi, et al., 1998

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


Π	5	HCC bend	344.2	w	gas	LF	Hishina, Kohguchi, et al., 1998
	6	CCC bend	189.3	w	gas	LF	Hishina, Kohguchi, et al., 1998

State: A

Energy (cm^-1)	Med.	References


T_o = 222	gas	Taylor, Xu, et al., 1998
		Zhou, Garand, et al., 2007
		Mazzotti, Raghunandan, et al., 2011

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


Σ⁺	2	CC stretch	2081	T	gas	PE	Taylor, Xu, et al., 1998
Π	5		627		gas	DR	Mazzotti, Raghunandan, et al., 2011
	6	HCC bend (w)	401.4 ± 4.0		gas	PE DR	Zhou, Garand, et al., 2007 Mazzotti, Raghunandan, et al., 2011
	7	CCC bend (w)	190.8 ± 1.0		gas	PE DR	Taylor, Xu, et al., 1998 Zhou, Garand, et al., 2007 Mazzotti, Raghunandan, et al., 2011

State: X

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


Σ⁺	1	CH stretch	3307.4	w	Ar	IR	Shen, Doyle, et al., 1990
	2	CC stretch	2083.9	w m	Ar	IR	Shen, Doyle, et al., 1990
	3	CC stretch	2063.7		Ne	IR	Forney, Jacox, et al., 1995 Andrews, Kushto, et al., 1999 Wu, Chen, et al., 2009
	3	CC stretch	2060.6	m s	Ar	IR	Dismuke, Graham, et al., 1975 Shen, Doyle, et al., 1990 Andrews, Kushto, et al., 1999
	4	C-C stretch	930		gas	PE DR	Taylor, Xu, et al., 1998 Mazzotti, Raghunandan, et al., 2011
Π	6	HCC bend	408 ± 10		gas	PE	Zhou, Garand, et al., 2007
	7	CCC bend	170		gas	PE DR	Zhou, Garand, et al., 2007 Mazzotti, Raghunandan, et al., 2011

Additional references: Jacox, 1994, page 266; Jacox, 1998, page 286; Jacox, 2003, page 271; Guelin, Green, et al., 1978; Bell, Feldman, et al., 1983; Bell, Matthews, et al., 1983; Gottlieb, Gottlieb, et al., 1983; Woodward, Pearson, et al., 1988; Mikami, Yamamoto, et al., 1989; McCarthy, Gottlieb, et al., 1995; Kim and Yamamoto, 2005

Notes

Weak

Medium

Strong

Tentative assignment or approximate value

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

References

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Hishina, Kohguchi, et al., 1998
Hishina, K.; Kohguchi, H.; Ohshima, Y.; Endo, Y., Laser-induced fluorescence spectroscopy of the C[sub 4]H and C[sub 4]D radicals in a supersonic jet, J. Chem. Phys., 1998, 108, 9, 3465, https://doi.org/10.1063/1.475746 . [all data]

Taylor, Xu, et al., 1998
Taylor, T.R.; Xu, C.; Neumark, D.M., Photoelectron spectra of the C[sub 2n]H[sup -] (n=1--4) and C[sub 2n]D[sup -] (n=1--3) anions, J. Chem. Phys., 1998, 108, 24, 10018, https://doi.org/10.1063/1.476462 . [all data]

Zhou, Garand, et al., 2007
Zhou, J.; Garand, E.; Neumark, D.M., Slow electron velocity-map imaging spectroscopy of the C[sub 4]H[sup -] and C[sub 4]D[sup -] anions, J. Chem. Phys., 2007, 127, 15, 154320, https://doi.org/10.1063/1.2795723 . [all data]

Mazzotti, Raghunandan, et al., 2011
Mazzotti, F.J.; Raghunandan, R.; Esmail, A.M.; Tulej, M.; Maier, J.P., Characterization of C4H in the A2Π and X2Σ+ states by double resonance four-wave mixing, J. Chem. Phys., 2011, 134, 16, 164303, https://doi.org/10.1063/1.3578188 . [all data]

Shen, Doyle, et al., 1990
Shen, L.N.; Doyle, T.J.; Graham, W.R.M., Fourier transform spectroscopy of C4H (butadiynyl) in Ar at 10 K: C--H and C≡C stretching modes, J. Chem. Phys., 1990, 93, 3, 1597, https://doi.org/10.1063/1.459138 . [all data]

Forney, Jacox, et al., 1995
Forney, D.; Jacox, M.E.; Thompson, W.E., The Infrared and Near-Infrared Spectra of HCC and DCC Trapped in Solid Neon, J. Mol. Spectrosc., 1995, 170, 1, 178, https://doi.org/10.1006/jmsp.1995.1065 . [all data]

Andrews, Kushto, et al., 1999
Andrews, L.; Kushto, G.P.; Zhou, M.; Willson, S.P.; Souter, P.F., Infrared spectrum of CCH[sup +] in solid argon and neon, J. Chem. Phys., 1999, 110, 9, 4457, https://doi.org/10.1063/1.478329 . [all data]

Wu, Chen, et al., 2009
Wu, Y.-J.; Chen, H.-F.; Camacho, C.; Sitek, H.A.; Hsu, S.-C.; Lin, M.-Y.; Chou, S.-L.; Ogilvie, J.F.; Cheng, B.-M., FORMATION AND IDENTIFICATION OF INTERSTELLAR MOLECULE LINEAR C, Astrophys. J., 2009, 701, 1, 8, https://doi.org/10.1088/0004-637X/701/1/8 . [all data]

Dismuke, Graham, et al., 1975
Dismuke, K.I.; Graham, W.R.M.; Weltner, W., Jr., Optical and ESR spectra of the C4H radical in rare gas matrices at 4 K, J. Mol. Spectrosc., 1975, 57, 1, 127, https://doi.org/10.1016/0022-2852(75)90047-8 . [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]

Guelin, Green, et al., 1978
Guelin, M.; Green, S.; Thaddeus, P., Detection of the C4H radical toward IRC plus 10216, Astrophys. J., 1978, 224, L27, https://doi.org/10.1086/182751 . [all data]

Bell, Feldman, et al., 1983
Bell, M.B.; Feldman, P.A.; Matthews, H.E., The detection of butadiynyl (C4H) in absorption against Cassiopeia A, Astrophys. J., 1983, 273, L35, https://doi.org/10.1086/184125 . [all data]

Bell, Matthews, et al., 1983
Bell, M.B.; Matthews, H.E.; Sears, T.J., Astron. Astrophys., 1983, 127, 241. [all data]

Gottlieb, Gottlieb, et al., 1983
Gottlieb, C.A.; Gottlieb, E.W.; Thaddeus, P.; Kawamura, H., Laboratory detection of the C3N an C4H free radicals, Astrophys. J., 1983, 275, 916, https://doi.org/10.1086/161585 . [all data]

Woodward, Pearson, et al., 1988
Woodward, D.R.; Pearson, J.C.; Gottlieb, C.A.; Thaddeus, P., The radio spectrum of the C4D radical, Astrophys. J. Lett., 1988, 333, L29, https://doi.org/10.1086/185280 . [all data]

Mikami, Yamamoto, et al., 1989
Mikami, H.; Yamamoto, S.; Saito, S.; Guelin, M., Astron. Astrophys., 1989, 217, L5. [all data]

McCarthy, Gottlieb, et al., 1995
McCarthy, M.C.; Gottlieb, C.A.; Thaddeus, P.; Horn, M.; Botschwina, P., Structure of the CCCN and CCCCH radicals: Isotopic substitution and ab initio theory, J. Chem. Phys., 1995, 103, 18, 7820, https://doi.org/10.1063/1.470198 . [all data]

Kim and Yamamoto, 2005
Kim, E.; Yamamoto, S., Rotational spectra of the deuterated carbon chain molecules: C3D, C4D, C3HD, and C4HD, J. Mol. Spectrosc., 2005, 233, 1, 93, https://doi.org/10.1016/j.jms.2005.05.010 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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