Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

1,2-Propadien-1-yl-3-ylidene anion

Formula: [CCC]- (g)

CAS RN: 109292-47-9

ATcT ID: 109292-47-9*0

SMILES: [C]=C=[C-]

InChI: InChI=1S/C3/c1-3-2/q-1

InChIKey: YGHWWHXPEBQHAH-UHFFFAOYSA-N

Hills Formula: C3-

2D Image:

Aliases: [CCC]-; 1,2-Propadien-1-yl-3-ylidene anion; 1,2-Propadien-1-yl-3-ylidene ion (1-); Tricarbon anion; Tricarbon ion (1-); Triatomic carbon anion; Triatomic carbon ion (1-); Carbon trimer anion; Carbon trimer ion (1-); Carbon triatomic anion; Carbon triatomic ion (1-); Carbon cluster anion; Carbon cluster ion (1-); 1,2-Propadiene-1,3-diylidene anion; 1,2-Propadiene-1,3-diylidene ion (1-); CCC-; [C3]-; C3-; [l-C3]-; l-C3-; [lin-C3]-; lin-C3-; 12595-80-1

Relative Molecular Mass: 36.0326 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
621.5	628.9	± 1.2	kJ/mol

3D Image of [CCC]- (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 83.2% of the provenance of Δ_fH° of [CCC]- (g).
A total of 30 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
29.4	2221.2	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 1.981 ± 0.020 eV	Oakes 1986
18.8	2221.1	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 1.995 ± 0.025 eV	Arnold 1991
4.7	2221.11	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 2.010 ± 0.050 eV	Ruscic W1RO
3.6	2223.8	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 361.47 ± 1.50 kcal/mol	Ruscic W1RO
3.1	2223.7	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 361.66 ± 1.60 kcal/mol	Ruscic CBS-n
3.1	2221.7	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 2.030 ± 0.061 eV	Ruscic G4
1.7	2245.5	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 10.08 ± 1.2 kcal/mol	Ruscic W1RO
1.7	2223.6	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 360.33 ± 2.16 kcal/mol	Ruscic CBS-n
1.7	2223.3	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 363.69 ± 1.72 (×1.269) kcal/mol	Ruscic G3X
1.6	2223.4	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 363.75 ± 1.60 (×1.384) kcal/mol	Ruscic G4
1.6	2221.6	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 1.994 ± 0.085 eV	Ruscic G3X
1.5	2245.2	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 10.40 ± 1.3 kcal/mol	Ruscic G4
1.5	2245.4	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 10.76 ± 1.3 kcal/mol	Ruscic CBS-n
1.4	2221.10	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 2.025 ± 0.090 eV	Ruscic CBS-n
1.3	2221.9	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 2.000 ± 0.092 eV	Ruscic CBS-n
1.3	2246.7	C (g) + HCCH (g) → CCC (g) + H2 (g)	Δ_rH°(0 K) = -30.40 ± 0.30 kcal/mol	Karton 2006, Karton 2009
1.2	2245.6	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 43. ± 6. kJ/mol	McAnoy 2002, est unc
1.1	2221.12	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 1.95 ± 0.1 eV	Fura 2002, est unc
1.1	2221.3	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 1.95 ± 0.10 eV	Yang 1988
1.0	2218.5	CCC (g) → 3 C (g)	Δ_rH°(0 K) = 315.83 ± 0.30 (×1.139) kcal/mol	Karton 2009

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CCC]- (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
100.0	1,2-Propadien-1-yl-3-ylidene anion	[CCC]- (g, lin)	621.5	628.9	± 1.2	kJ/mol	36.0326 ± 0.0024	109292-47-9*1
34.8	2-Cyclopropyn-1-yl anion	[C(CC)]- (g)	664.5	671.8	± 1.6	kJ/mol	36.0326 ± 0.0024	500574-36-7*0
33.2	1,2-Propadiene-1,3-diylidene	CCC (g)	814.18	823.14	± 0.48	kJ/mol	36.0321 ± 0.0024	12075-35-3*0
13.3	2-Cyclopropyn-1-ylidene	C(CC) (g, triplet)	898.6	905.5	± 1.6	kJ/mol	36.0321 ± 0.0024	102508-15-6*1
13.3	2-Cyclopropyn-1-ylidene	C(CC) (g)	898.6	905.5	± 1.6	kJ/mol	36.0321 ± 0.0024	102508-15-6*0
12.4	1,3-Butadiyne-1,4-diyl	CCCC (g, triplet)	1052.10	1062.07	± 0.63	kJ/mol	48.0428 ± 0.0032	78015-07-3*1
12.4	1,3-Butadiyne-1,4-diyl	CCCC (g)	1052.10	1062.07	± 0.63	kJ/mol	48.0428 ± 0.0032	78015-07-3*0
9.9	Carbon	C (g)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
9.9	Carbon	C (g, triplet)	711.396	716.881	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
9.9	Carbon	C (g, singlet)	833.327	838.474	± 0.041	kJ/mol	12.01070 ± 0.00080	7440-44-0*2

Most Influential reactions involving [CCC]- (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
1.000	2244.1	[CCC]- (g) → [CCC]- (g, lin)	Δ_rH°(0 K) = 0 ± 0 cm-1	Ruscic G3B3, Ruscic G3X, Ruscic CBS-n, McAnoy 2002
0.348	2221.2	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 1.981 ± 0.020 eV	Oakes 1986
0.223	2221.1	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 1.995 ± 0.025 eV	Arnold 1991
0.100	2245.5	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 10.08 ± 1.2 kcal/mol	Ruscic W1RO
0.085	2245.2	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 10.40 ± 1.3 kcal/mol	Ruscic G4
0.085	2245.4	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 10.76 ± 1.3 kcal/mol	Ruscic CBS-n
0.070	2245.6	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 43. ± 6. kJ/mol	McAnoy 2002, est unc
0.056	2245.3	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 10.49 ± 1.6 kcal/mol	Ruscic CBS-n
0.055	2221.11	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 2.010 ± 0.050 eV	Ruscic W1RO
0.050	2245.1	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 11.95 ± 1.4 (×1.215) kcal/mol	Ruscic G3X
0.039	2245.7	[CCC]- (g) → [C(CC)]- (g)	Δ_rH°(0 K) = 41. ± 8. kJ/mol	McAnoy 2002, est unc
0.037	2221.7	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 2.030 ± 0.061 eV	Ruscic G4
0.036	2223.8	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 361.47 ± 1.50 kcal/mol	Ruscic W1RO
0.032	2223.7	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 361.66 ± 1.60 kcal/mol	Ruscic CBS-n
0.019	2221.6	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 1.994 ± 0.085 eV	Ruscic G3X
0.017	2223.6	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 360.33 ± 2.16 kcal/mol	Ruscic CBS-n
0.017	2223.3	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 363.69 ± 1.72 (×1.269) kcal/mol	Ruscic G3X
0.017	2221.10	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 2.025 ± 0.090 eV	Ruscic CBS-n
0.016	2223.4	[CCC]- (g) → 3 C (g)	Δ_rH°(0 K) = 363.75 ± 1.60 (×1.384) kcal/mol	Ruscic G4
0.016	2221.9	[CCC]- (g) → CCC (g)	Δ_rH°(0 K) = 2.000 ± 0.092 eV	Ruscic CBS-n

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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 [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.