CH2CCH

Formula: C₃H₃
Molecular weight: 39.0559
IUPAC Standard InChI: InChI=1S/C3H3/c1-3-2/h1H,2H2
IUPAC Standard InChIKey: DITHIFQMPPCBCU-UHFFFAOYSA-N
CAS Registry Number: 6401-87-2
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.
Species with the same structure:
- Propargyl radical
Information on this page:
Data at other public NIST sites:
- Gas Phase Kinetics Database
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Vibrational and/or electronic energy levels

State: B

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


T_o = 30109	U	gas	A,B-X	290	353	Ramsay and Thistlethwaite, 1966
						Atkinson and Hudgens, 1999
T_o = 29146 ± 17		Ne	B-X	294	343	Wyss, Riaplov, et al., 2001
		Ar	A,B-X	288	359	Jacox and Milligan, 1974

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


a'	5	C-C stretch	961 ± 10	gas	AB	Ramsay and Thistlethwaite, 1966
	5	C-C stretch	966 ± 25	Ne	AB	Wyss, Riaplov, et al., 2001
	5	C-C stretch	965 ± 10	Ar	AB	Jacox and Milligan, 1974
	6	CCH bend	661 ± 25	Ne	AB	Wyss, Riaplov, et al., 2001
	8	C₃ deform.	301 ± 25	Ne	AB	Wyss, Riaplov, et al., 2001

State: A

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


T_o = 28409 ± 16	Ne	A-X	345	352	Wyss, Riaplov, et al., 2001

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


a'	8	C₃ deform.	285 ± 25	Ne	AB	Wyss, Riaplov, et al., 2001

State: X

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


a₁	1	CH stretch	3322.29		gas	CC	Morter, Domingo, et al., 1992 Yuan, DeSain, et al., 1998
	1	CH stretch	3322.15		He	CC	Kupper, Merritt, et al., 2002
	1	CH stretch	3308.5 ± 0.5	m	Ar	IR	Jacox and Milligan, 1974 Huang and Graham, 1990 Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
	2	CH stretch	3028.3 ± 0.6	w	Ar	IR	Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
	3	C₃ stretch	1935.4 ± 0.4	w	Ar	IR	Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
	4	CH₂ scissors	1440.1 ± 0.8	w	Ar	IR	Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
	5	C₃ stretch	1061.6 ± 0.8	w	Ar	IR	Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
b₁	6	CH₂ wag	687.18		gas	DL	Sumiyoshi, Imajo, et al., 1994 Tanaka, Harada, et al., 1995
	6	CH₂ wag	686.5 ± 0.7	m	Ar	IR	Jacox and Milligan, 1974 Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
	7	C₃ deformation	490	T	gas	PE	Oakes and Ellison, 1983 Robinson, Polak, et al., 1995
	7	C₃ deformation	483.6 ± 0.7	m	Ar	IR	Jacox and Milligan, 1974 Huang and Graham, 1990 Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
b₂	10	Deformation	1016.8 ± 0.6	w	Ar	IR	Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
	11	Deformation	619.5 ± 1.4		Ar	IR	Jochnowitz, Zhang, et al., 2005 Zhang, Sander, et al., 2010
	12	Deformation	344.2 ± 0.8		Ar	IR	Zhang, Sander, et al., 2010 Zhang, Sander, et al., 2012

Additional references: Jacox, 1994, page 312; Jacox, 1998, page 311; Jacox, 2003, page 314; Tanaka, Sumiyoshi, et al., 1997

Notes

Weak

Medium

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, Vibrational and/or electronic energy levels, Notes

Ramsay and Thistlethwaite, 1966
Ramsay, D.A.; Thistlethwaite, P., THE ELECTRONIC ABSORPTION SPECTRUM OF THE PROPARGYL RADICAL, Can. J. Phys., 1966, 44, 7, 1381, https://doi.org/10.1139/p66-116 . [all data]

Atkinson and Hudgens, 1999
Atkinson, D.B.; Hudgens, J.W., Rate Coefficients for the Propargyl Radical Self-Reaction and Oxygen Addition Reaction Measured Using Ultraviolet Cavity Ring-down Spectroscopy, J. Phys. Chem. A, 1999, 103, 21, 4242, https://doi.org/10.1021/jp990468s . [all data]

Wyss, Riaplov, et al., 2001
Wyss, M.; Riaplov, E.; Maier, J.P., Electronic and infrared spectra of H[sub 2]C[sub 3]H[sup +] and cyclic C[sub 3]H[sub 3][sup +] in neon matrices, J. Chem. Phys., 2001, 114, 23, 10355, https://doi.org/10.1063/1.1367394 . [all data]

Jacox and Milligan, 1974
Jacox, M.E.; Milligan, D.E., Matrix isolation study of the vacuum ultraviolet photolysis of allene and methylacetylene. Vibrational and electronic spectra of the species C3, C3H, C3H2, and C3H3, Chem. Phys., 1974, 4, 1, 45, https://doi.org/10.1016/0301-0104(74)80047-9 . [all data]

Morter, Domingo, et al., 1992
Morter, C.L.; Domingo, C.; Farhat, S.K.; Cartwright, E.; Glass, G.P.; Curl, R.F., Rotationally resolved spectrum of the ν1 CH stretch of the propargyl radical (H2CCCH), Chem. Phys. Lett., 1992, 195, 4, 316, https://doi.org/10.1016/0009-2614(92)85609-E . [all data]

Yuan, DeSain, et al., 1998
Yuan, L.; DeSain, J.; Curl, R.F., Analysis of theK-Subband Structure of the ν1Fundamental of Propargyl Radical H2CC≡CH, J. Mol. Spectrosc., 1998, 187, 1, 102, https://doi.org/10.1006/jmsp.1997.7487 . [all data]

Kupper, Merritt, et al., 2002
Kupper, J.; Merritt, J.M.; Miller, R.E., Free radicals in superfluid liquid helium nanodroplets: A pyrolysis source for the production of propargyl radical, J. Chem. Phys., 2002, 117, 2, 647, https://doi.org/10.1063/1.1484104 . [all data]

Huang and Graham, 1990
Huang, J.W.; Graham, W.R.M., Fourier transform infrared study of tricarbon hydride radicals trapped in Ar at 10 K, J. Chem. Phys., 1990, 93, 3, 1583, https://doi.org/10.1063/1.459137 . [all data]

Jochnowitz, Zhang, et al., 2005
Jochnowitz, E.B.; Zhang, X.; Nimlos, M.R.; Varner, M.E.; Stanton, J.F.; Ellison, G.B., Propargyl Radical: Ab Initio Anharmonic Modes and the Polarized Infrared Absorption Spectra of Matrix-Isolated HCCCH, J. Phys. Chem. A, 2005, 109, 17, 3812, https://doi.org/10.1021/jp040719j . [all data]

Zhang, Sander, et al., 2010
Zhang, X.; Sander, S.P.; Chaimowitz, A.; Ellison, G.B.; Stanton, J.F., Detection of Vibrational Bending Mode ν, J. Phys. Chem. A, 2010, 114, 45, 12021, https://doi.org/10.1021/jp105605f . [all data]

Sumiyoshi, Imajo, et al., 1994
Sumiyoshi, Y.; Imajo, T.; Tanaka, K.; Tanaka, T., Infrared diode laser spectroscopic detection of the propargyl radical produced in a supersonic jet expansion by UV laser photolysis, Chem. Phys. Lett., 1994, 231, 4-6, 569, https://doi.org/10.1016/0009-2614(94)01286-5 . [all data]

Tanaka, Harada, et al., 1995
Tanaka, K.; Harada, T.; Sakaguchi, K.; Harada, K.; Tanaka, T., Time-resolved diode laser spectroscopy of the ν6 band of propargyl produced by the UV photolysis of allene, J. Chem. Phys., 1995, 103, 15, 6450, https://doi.org/10.1063/1.470422 . [all data]

Oakes and Ellison, 1983
Oakes, J.M.; Ellison, B.G., Photoelectron spectroscopy of the allenyl anion CH₂=C=CH^-, J. Am. Chem. Soc., 1983, 105, 2969. [all data]

Robinson, Polak, et al., 1995
Robinson, M.S.; Polak, M.L.; Bierbaum, V.M.; DePuy, C.H.; Lineberger, W.C., Experimental Studies of Allene, Methylacetylene, and the Propargyl Radical: Bond Dissociation Energies, Gas-Phase Acidities, and Ion-Molecule Chemistry, J. Am. Chem. Soc., 1995, 117, 25, 6766, https://doi.org/10.1021/ja00130a017 . [all data]

Zhang, Sander, et al., 2012
Zhang, X.; Sander, S.P.; Stanton, J.F., Detection of the Far-IR ν, J. Phys. Chem. A, 2012, 116, 42, 10338, https://doi.org/10.1021/jp305390p . [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]

Tanaka, Sumiyoshi, et al., 1997
Tanaka, K.; Sumiyoshi, Y.; Ohshima, Y.; Endo, Y.; Kawaguchi, K., Pulsed discharge nozzle Fourier transform microwave spectroscopy of the propargyl radical (H[sub 2]CCCH), J. Chem. Phys., 1997, 107, 8, 2728, https://doi.org/10.1063/1.474631 . [all data]

Notes

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

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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