Propadienylidene anion

Formula: C₃H₂^-
Molecular weight: 38.0485
IUPAC Standard InChI: InChI=1S/C3H/c1-3-2/h1H/q-1
IUPAC Standard InChIKey: DLCRZFMBVSKRAX-UHFFFAOYSA-N
CAS Registry Number: 82906-05-6
Chemical structure:
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Gas phase thermochemistry data

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Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	364. ± 23.	kJ/mol	R-EA	Robinson, Polak, et al., 1995	neutral triplet state: 29.7±0.2 kcal/mol up
Δ_fH°_gas	<190.8	kJ/mol	IMRB	Dawson and Jennings, 1976	O^- + allene ->.

Vibrational and/or electronic energy levels

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Data compiled by: Marilyn E. Jacox

State: D

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


T_o = 27754 ± 20	gas	D-X	338	360	Tulej, Guthe, et al., 2001

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


a₁	2	1776 ± 30	gas	PD	Tulej, Guthe, et al., 2001
	4	1309 ± 30	gas	PD	Tulej, Guthe, et al., 2001

State: C

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


T_o = 20055 ± 5	gas	C-X	445	500	Tulej, Guthe, et al., 2001

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


a₁	2	C₃ a-stretch	1860 ± 25	gas	PD	Tulej, Guthe, et al., 2001
	4		1245 ± 25	gas	PD	Tulej, Guthe, et al., 2001
b₁	6	H₂CC OPLA	400 ± 12	gas	PD	Tulej, Guthe, et al., 2001

State: B

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


T_o = 18255 ± 5	gas	B-X	496	548	Tulej, Guthe, et al., 2001

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


2	C₃ a-stretch	1896 ± 12	gas	PD	Tulej, Guthe, et al., 2001
4		1089 ± 12	gas	PD	Tulej, Guthe, et al., 2001
5		677 ± 12	gas	PD	Tulej, Guthe, et al., 2001
6		527 ± 12	gas	PD	Tulej, Guthe, et al., 2001
8		883 ± 12	gas	PD	Tulej, Guthe, et al., 2001
9		375 ± 7	gas	PD	Tulej, Guthe, et al., 2001

State: ?

Energy (cm^-1)	Med.	References


T_d = 14470 ± 65	gas	Oakes and Ellison, 1986
		Robinson, Polak, et al., 1995

State: A

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


T_o = 14284.420 ± 0.005	gas	A-X	615	700	Yokoyama, Leach, et al., 1996

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


a₁	2	C₃ a-stretch	1956	gas	PD	Yokoyama, Leach, et al., 1996, 2 Tulej, Guthe, et al., 2001
	4	C₃ s-stretch	1111	gas	PD	Yokoyama, Leach, et al., 1996, 2 Tulej, Guthe, et al., 2001
b₁	6	H₂CC OPLA	221.45	gas	PD	Yokoyama, Leach, et al., 1996, 2 Tulej, Guthe, et al., 2001
b₂	9		276.69	gas	PD	Yokoyama, Leach, et al., 1996, 2

State: X

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


b₁	6	H₂CC OPLA	385.43	gas	PD	Yokoyama, Leach, et al., 1996, 2
b₂	9		309.24	gas	PD	Yokoyama, Leach, et al., 1996, 2

Additional references: Jacox, 1998, page 280; Jacox, 2003, page 264

Notes

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

Photodissociation threshold

References

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, Notes

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]

Dawson and Jennings, 1976
Dawson, J.H.J.; Jennings, K.R., Production of gas phase radical anions by reaction of O-. Ions with organic substrates, J. Chem. Soc. Faraday Trans. 2, 1976, 72, 700. [all data]

Tulej, Guthe, et al., 2001
Tulej, M.; Guthe, F.; Pachkov, M.V.; Tikhomirov, K.; Xu, R.; Jungen, M.; Maier, J.P., Feshbach states of the propadienylidene anion H2CCCâ«8364»", Phys. Chem. Chem. Phys., 2001, 3, 21, 4674, https://doi.org/10.1039/b105415p . [all data]

Oakes and Ellison, 1986
Oakes, J.M.; Ellison, G.B., Photoelectron spectroscopy of radical anions, Tetrahedron, 1986, 42, 6263. [all data]

Yokoyama, Leach, et al., 1996
Yokoyama, K.; Leach, G.W.; Kim, J.B.; Lineberger, W.C., Autodetachment spectroscopy and dynamics of dipole bound states of negative ions: 2A1--2B1 transitions of H2CCC-, J. Chem. Phys., 1996, 105, 24, 10696, https://doi.org/10.1063/1.472878 . [all data]

Yokoyama, Leach, et al., 1996, 2
Yokoyama, K.; Leach, G.W.; Kim, J.B.; Lineberger, W.C.; Boldyrev, A.I.; Gutowski, M., Autodetachment spectroscopy and dynamics of vibrationally excited dipole-bound states of H2CCC-, J. Chem. Phys., 1996, 105, 24, 10706, https://doi.org/10.1063/1.472879 . [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]

Notes

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

Symbols used in this document:

Δ_fH°_gas Enthalpy of formation of gas at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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