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:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: C4H
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Data at other public NIST sites:
- Microwave spectra (on physics lab web site)
- Gas Phase Kinetics Database
Options:
- Switch to SI units

Data at NIST subscription sites:

NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Vibrational and/or electronic energy levels

Go To: Top, References, Notes

Data compiled by: Marilyn E. Jacox

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

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

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

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

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.