Propadienylidene

Formula: C₃H₂
Molecular weight: 38.0480
IUPAC Standard InChI: InChI=1S/C3H2/c1-3-2/h1H2
IUPAC Standard InChIKey: LPUFMQSFYARLPQ-UHFFFAOYSA-N
CAS Registry Number: 60731-10-4
Chemical structure:
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Vibrational and/or electronic energy levels

Go To: Top, References, Notes

Data compiled by: Marilyn E. Jacox

State: C

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


T_o = 39063	Ne	C-X	212	256	Hodges, McMahon, et al., 2000
T_o = 38650 ± 160	Ar	C-X	213	259	Stanton, DePinto, et al., 1997

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


a₁	C₃ s-stretch	1000	T	Ne	AB	Hodges, McMahon, et al., 2000
	C₃ s-stretch	900	T	Ar	AB	Stanton, DePinto, et al., 1997

State: c

Energy (cm^-1)	Med.	References


T_o = 20943 ± 11	gas	Stanton, Garand, et al., 2012

Vib. sym.	No.	cm^-1	Med.	Method	References


a₁	4	960 ± 50	gas	PE	Stanton, Garand, et al., 2012

State: B

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


		gas	B-X	442	546	Maier, Walker, et al., 2011
T_o = 16426		Ne	B-X	403	609	Hodges, McMahon, et al., 2000
						Maier, Walker, et al., 2011
						Stanton, Garand, et al., 2012
T_o = 18720 ± 80	U	Ar	B-X	382	535	Stanton, DePinto, et al., 1997

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


a₁	2	C₃ a-stretch	2120		Ne	AB	Hodges, McMahon, et al., 2000
			985		Ne	AB	Hodges, McMahon, et al., 2000
			1000	T	Ar	AB	Stanton, DePinto, et al., 1997

State: A

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


T_o = 13677 ± 11		gas	A-X	616	633	Birza, Chirokolava, et al., 2005
						Achkasova, Araki, et al., 2006
						Maier, Walker, et al., 2011
						Stanton, Garand, et al., 2012
T_o = 13975	U	Ne	A-X	612	716	Hodges, McMahon, et al., 2000
						Maier, Walker, et al., 2011
T_o = 13960	U	Ar				Stanton, DePinto, et al., 1997

Vib. sym.	No.	cm^-1	Med.	Method	References


a₁	2	1557 ± 90	gas	PE	Stanton, Garand, et al., 2012

State: b

Energy (cm^-1)	Med.	References


T_o = 11950 ± 30	gas	Stanton, Garand, et al., 2012

Vib. sym.	No.	cm^-1		Med.	Method	References


b₂	9	153	H	gas	PE	Stanton, Garand, et al., 2012

State: a

Energy (cm^-1)	Med.	References


T_o = 10354 ± 11	gas	Robinson, Polak, et al., 1995
		Stanton, Garand, et al., 2012

Vib. sym.	No.	cm^-1		Med.	Method	References


a₁	4	1084 ± 11		gas	PE	Stanton, Garand, et al., 2012
b₂	9	157	H	gas	PE	Stanton, Garand, et al., 2012

State: X

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


a₁	1	CH₂ s-stretch	3059.6		Ar	IR	Maier, Reisenauer, et al., 1987 Huang and Graham, 1990
	1	CH₂ s-stretch	3049.5		Ar	IR	Maier, Reisenauer, et al., 1987 Huang and Graham, 1990
	2	C₃ a-stretch	1956 ± 11		gas	PE	Stanton, Garand, et al., 2012
	2	C₃ a-stretch	1963.2		Ar	IR	Maier, Reisenauer, et al., 1987 Huang and Graham, 1990 Seburg, Pattersosn, et al., 1997
	2	C₃ a-stretch	1952.2		Ar	IR	Maier, Reisenauer, et al., 1987 Huang and Graham, 1990 Seburg, Pattersosn, et al., 1997
	3	CH₂ scissors	1449.3		Ar	IR	Maier, Reisenauer, et al., 1987 Huang and Graham, 1990 Seburg, Pattersosn, et al., 1997
	3	CH₂ scissors	1446.9		Ar	IR	Maier, Reisenauer, et al., 1987 Huang and Graham, 1990 Seburg, Pattersosn, et al., 1997
	4	C₃ s-stretch	1111 ± 11		gas	PE	Stanton, Garand, et al., 2012
b₁	5	H₂CC OPLA	995	H	gas	PE	Stanton, Garand, et al., 2012
	5	H₂CC OPLA	1003.0		Ar	IR	Maier, Reisenauer, et al., 1987 Huang and Graham, 1990 Seburg, Pattersosn, et al., 1997
	5	H₂CC OPLA	999.2		Ar	IR	Maier, Reisenauer, et al., 1987 Huang and Graham, 1990 Seburg, Pattersosn, et al., 1997
	6	Deformation	206	H	gas	PE	Stanton, Garand, et al., 2012
b₂	8	CH₂ rock	1025.0		Ar	IR	Maier, Reisenauer, et al., 1987

Additional references: Jacox, 1994, page 248; Jacox, 1998, page 277; Jacox, 2003, page 262; Vrtilek, Gottlieb, et al., 1990; Gottlieb, Killian, et al., 1993; Lovas, Suenram, et al., 1992; Seburg and McMahon, 1995; Noller, Margraf, et al., 2009

Notes

(1/2)(2ν)

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

Hodges, McMahon, et al., 2000
Hodges, J.A.; McMahon, R.J.; Sattelmeyer, K.W.; Stanton, J.F., Electronic Spectrum of Propadienylidene (H, Astrophys. J., 2000, 544, 2, 838, https://doi.org/10.1086/317251 . [all data]

Stanton, DePinto, et al., 1997
Stanton, J.F.; DePinto, J.T.; Seburg, R.A.; Hodges, J.A.; McMahon, R.J., Electronic Spectrum of Propadienylidene (H, J. Am. Chem. Soc., 1997, 119, 2, 429, https://doi.org/10.1021/ja961900b . [all data]

Stanton, Garand, et al., 2012
Stanton, J.F.; Garand, E.; Kim, J.; Yacovitch, T.I.; Hock, C.; Case, A.S.; Miller, E.M.; Lu, Y.J.; Vogelhuber, K.M.; Wren, S.W.; Ichino, T.; Maier, J.P.; McMahon, R.J.; Osborn, D.L.; Neumark, D.M.; Li, Ground and low-lying excited states of propadienylidene (H2C=C=C:) obtained by negative ion photoelectron spectroscopy, J. Chem. Phys., 2012, 136, 13, 134312, https://doi.org/10.1063/1.3696896 . [all data]

Maier, Walker, et al., 2011
Maier, J.P.; Walker, G.A.H.; Bohlender, D.A.; Mazzotti, F.J.; Raghunandan, R.; Fulara, J.; Garkusha, I.; Nagy, A., IDENTIFICATION OF H, Astrophys. J., 2011, 726, 1, 41, https://doi.org/10.1088/0004-637X/726/1/41 . [all data]

Birza, Chirokolava, et al., 2005
Birza, P.; Chirokolava, A.; Araki, M.; Kolek, P.; Maier, J.P., Rotationally resolved electronic spectrum of propadienylidene, J. Mol. Spectrosc., 2005, 229, 2, 276, https://doi.org/10.1016/j.jms.2004.10.001 . [all data]

Achkasova, Araki, et al., 2006
Achkasova, F.; Araki, M.; Denisov, A.; Maier, J.P., Gas phase electronic spectrum of propadienylidene C3H2, J. Mol. Spectrosc., 2006, 237, 1, 70, https://doi.org/10.1016/j.jms.2006.02.013 . [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]

Maier, Reisenauer, et al., 1987
Maier, G.; Reisenauer, H.P.; Schwab, W.; Carsky, P.; Hess, B.A., Jr.; Schaad, L.J., Vinylidene carbene: a new C3H2 species, J. Am. Chem. Soc., 1987, 109, 17, 5183, https://doi.org/10.1021/ja00251a023 . [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]

Seburg, Pattersosn, et al., 1997
Seburg, R.A.; Pattersosn, E.V.; Stanton, J.F.; McMahon, R.J., Structures, Automerizations, and Isomerizations of C, J. Am. Chem. Soc., 1997, 119, 25, 5847, https://doi.org/10.1021/ja9638869 . [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]

Vrtilek, Gottlieb, et al., 1990
Vrtilek, J.M.; Gottlieb, C.A.; Gottlieb, E.W.; Killian, T.C.; Thaddeus, P., Laboratory detection of propadienylidene, H2CCC, Astrophys. J., 1990, 364, L53, https://doi.org/10.1086/185873 . [all data]

Gottlieb, Killian, et al., 1993
Gottlieb, C.A.; Killian, T.C.; Thaddeus, P.; Botschwina, P.; Flugge, J.; Oswald, M., Structure of propadienylidene, H2CCC, J. Chem. Phys., 1993, 98, 6, 4478, https://doi.org/10.1063/1.465007 . [all data]

Lovas, Suenram, et al., 1992
Lovas, F.J.; Suenram, R.D.; Ogata, T.; Yamamoto, S., Microwave spectra and electric dipole moments for low-J levels of interstellar radicals: SO, C2S, C3S, c-HC3, CH2CC, and c-C3H2, Astrophys. J., 1992, 399, 325, https://doi.org/10.1086/171928 . [all data]

Seburg and McMahon, 1995
Seburg, R.A.; McMahon, R.J., Auto- und Isomerisierungen im System Propinyliden (HCCCH), Propadienyliden (H2CCC) und Cyclopropenyliden (c-C3H2), Angew. Chem., 1995, 107, 18, 2198, https://doi.org/10.1002/ange.19951071826 . [all data]

Noller, Margraf, et al., 2009
Noller, B.; Margraf, M.; Schroter, C.; Schultz, T.; Fischer, I., Excited-state lifetime of propadienylidene, l-C3H2, Phys. Chem. Chem. Phys., 2009, 11, 26, 5353, https://doi.org/10.1039/b901765h . [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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