Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Propadienylidenide

Formula: [CH2CC]- (g)

CAS RN: 109292-49-1

ATcT ID: 109292-49-1*0

SMILES: C=C=[C-]

InChI: InChI=1S/C3H2/c1-3-2/h1H2/q-1

InChIKey: IODWVKJOHFFJOQ-UHFFFAOYSA-N

Hills Formula: C3H2-

2D Image:

Aliases: [CH2CC]-; Propadienylidenide; 1,2-Propadienyl anion; 1,2-Propadienyl ion (1-); Propadienylidene anion; Propadienylidene ion (1-); CH2CC-; [CH2=C=C]-; CH2=C=C-; [H2CCC]-; H2CCC-; [H2C=C=C]-; H2C=C=C-

Relative Molecular Mass: 38.0485 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
381.20	382.10	± 0.40	kJ/mol

3D Image of [CH2CC]- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH2CC]- (g)

The 20 contributors listed below account only for 68.7% of the provenance of Δ_fH° of [CH2CC]- (g).
A total of 178 contributors would be needed to account for 90% of the provenance.

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
12.0	3641.5	CH2CC (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2011.58 ± 1.0 kJ/mol	Vazquez 2009
9.9	3641.6	CH2CC (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2011.18 ± 1.1 kJ/mol	Vazquez 2009, est unc
7.4	3567.1	CH2CCH (g) → CH2CC (g) + H (g)	Δ_rH°(0 K) = 416.69 ± 1.0 kJ/mol	Vazquez 2009, est unc
6.1	3567.2	CH2CCH (g) → CH2CC (g) + H (g)	Δ_rH°(0 K) = 416.71 ± 1.1 kJ/mol	Vazquez 2009, est unc
5.8	3599.6	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2068.97 ± 1.0 kJ/mol	Vazquez 2009
4.8	3599.7	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2068.71 ± 1.1 kJ/mol	Vazquez 2009, est unc
4.7	3644.1	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 14483 ± 8 cm-1	Stanton 2012
4.7	3567.3	CH2CCH (g) → CH2CC (g) + H (g)	Δ_rH°(0 K) = 99.45 ± 0.3 kcal/mol	Klippenstein 2015
3.0	3651.13	C(CHCH) (g) → CH2CC (g)	Δ_rH°(0 K) = 57.39 ± 0.6 kJ/mol	Vazquez 2009, est unc
3.0	3651.14	C(CHCH) (g) → CH2CC (g)	Δ_rH°(0 K) = 57.53 ± 0.6 kJ/mol	Vazquez 2009, est unc
1.8	3534.1	[CH2CCH]+ (g) → CH2CC (g) + H+ (g)	Δ_rH°(0 K) = 888.4 ± 2.0 kJ/mol	Botschwina 2010a
0.7	3655.5	CH2CC (g) + CH4 (g) → CH2CCH2 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 32.87 ± 0.9 kcal/mol	Ruscic W1RO
0.6	2376.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
0.6	3655.4	CH2CC (g) + CH4 (g) → CH2CCH2 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 33.55 ± 1.0 kcal/mol	Ruscic CBS-n
0.6	3655.2	CH2CC (g) + CH4 (g) → CH2CCH2 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 32.90 ± 1.0 kcal/mol	Ruscic G4
0.5	3520.12	CH2CCH (g) → 3 C (g) + 3 H (g)	Δ_rH°(0 K) = 2428.27 ± 1.0 kJ/mol	Vazquez 2009
0.5	3673.6	CCCH (g) + CH2 (g, singlet) → CH2CC (g) + CH (g)	Δ_rH°(0 K) = -0.56 ± 4 kJ/mol	Aguilera-Iparraguirre 2008, est unc
0.5	3655.1	CH2CC (g) + CH4 (g) → CH2CCH2 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 33.11 ± 1.1 kcal/mol	Ruscic G3X
0.4	3520.13	CH2CCH (g) → 3 C (g) + 3 H (g)	Δ_rH°(0 K) = 2427.89 ± 1.1 kJ/mol	Vazquez 2009, est unc
0.3	3655.3	CH2CC (g) + CH4 (g) → CH2CCH2 (g) + CH2 (g, singlet)	Δ_rH°(0 K) = 32.75 ± 1.3 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH2CC]- (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
97.2	Propadienylidene	CH2CC (g)	554.47	555.61	± 0.39	kJ/mol	38.0480 ± 0.0024	60731-10-4*0
97.2	Propadienylidene	CH2CC (g, singlet)	554.47	555.61	± 0.39	kJ/mol	38.0480 ± 0.0024	60731-10-4*2
92.2	Propadienylidene	CH2CC (g, triplet)	678.34	679.32	± 0.41	kJ/mol	38.0480 ± 0.0024	60731-10-4*1
61.8	Cyclopropenylidene	C(CHCH) (g)	497.09	496.13	± 0.45	kJ/mol	38.0480 ± 0.0024	16165-40-5*0
34.7	Propargyl	CH2CCH (g)	354.11	351.52	± 0.31	kJ/mol	39.0559 ± 0.0024	2932-78-7*0
34.6	Propargylium	[CH2CCH]+ (g)	1193.58	1190.77	± 0.31	kJ/mol	39.0554 ± 0.0024	21540-27-2*0
26.6	Carbon	C (g)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
26.6	Carbon	C (g, triplet)	711.393	716.878	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
26.6	Carbon cation	C+ (g)	1797.845	1803.443	± 0.040	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
26.6	Carbon	C (g, singlet)	833.324	838.470	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*2

Most Influential reactions involving [CH2CC]- (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.943	3644.1	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 14483 ± 8 cm-1	Stanton 2012
0.044	3632.5	[CH2CC]- (g) → [HCCCH]- (g, transoid 2B)	Δ_rH°(0 K) = 13.04 ± 1.2 kcal/mol	Ruscic W1RO
0.044	3633.5	[CH2CC]- (g) → [HCCCH]- (g, cisoid 2A)	Δ_rH°(0 K) = 13.69 ± 1.2 kcal/mol	Ruscic W1RO
0.038	3632.2	[CH2CC]- (g) → [HCCCH]- (g, transoid 2B)	Δ_rH°(0 K) = 13.76 ± 1.3 kcal/mol	Ruscic G4
0.037	3633.2	[CH2CC]- (g) → [HCCCH]- (g, cisoid 2A)	Δ_rH°(0 K) = 14.29 ± 1.3 kcal/mol	Ruscic G4
0.037	3644.4	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 1.796 ± 0.005 eV	Osborn 2014
0.032	3632.1	[CH2CC]- (g) → [HCCCH]- (g, transoid 2B)	Δ_rH°(0 K) = 13.83 ± 1.4 kcal/mol	Ruscic G3X
0.032	3633.1	[CH2CC]- (g) → [HCCCH]- (g, cisoid 2A)	Δ_rH°(0 K) = 14.44 ± 1.4 kcal/mol	Ruscic G3X
0.025	3632.3	[CH2CC]- (g) → [HCCCH]- (g, transoid 2B)	Δ_rH°(0 K) = 13.49 ± 1.6 kcal/mol	Ruscic CBS-n
0.024	3633.3	[CH2CC]- (g) → [HCCCH]- (g, cisoid 2A)	Δ_rH°(0 K) = 14.10 ± 1.6 kcal/mol	Ruscic CBS-n
0.014	3644.2	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 1.794 ± 0.008 eV	Robinson 1995
0.003	3646.4	[CH2CC]- (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 522.71 ± 1.50 kcal/mol	Ruscic W1RO
0.003	3646.3	[CH2CC]- (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 522.77 ± 1.60 kcal/mol	Ruscic CBS-n
0.002	3646.1	[CH2CC]- (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 523.57 ± 1.72 kcal/mol	Ruscic G3X
0.002	3646.2	[CH2CC]- (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 524.10 ± 1.60 (×1.164) kcal/mol	Ruscic G4
0.001	3644.3	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 1.794 ± 0.025 eV	Oakes 1986
0.000	3644.8	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 1.818 ± 0.050 eV	Ruscic W1RO
0.000	3644.9	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 1.80 ± 0.05 eV	Osborn 2014, est unc
0.000	3644.6	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 1.846 ± 0.061 eV	Ruscic G4
0.000	3644.5	[CH2CC]- (g) → CH2CC (g)	Δ_rH°(0 K) = 1.810 ± 0.085 eV	Ruscic G3X

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
5		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
6		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.