Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

3-Methylene-1-cyclopropen-1-yl anion

Formula: [CH2C(CHC)]- (g)

CAS RN: *117469-28-0

ATcT ID: *117469-28-0*0

SMILES: C=C1C=[C-]1

InChI: InChI=1S/C4H3/c1-4-2-3-4/h2H,1H2/q-1

InChIKey: OGLPWLKRCOJIET-UHFFFAOYSA-N

Hills Formula: C4H3-

2D Image:

Aliases: [CH2C(CHC)]-; 3-Methylene-1-cyclopropen-1-yl anion; 3-Methylene-1-cyclopropen-1-yl ion (1-); CH2C(CHC)-; [CH2C(CCH)]-; CH2C(CCH)-

Relative Molecular Mass: 51.0672 ± 0.0032

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
417.3	413.6	± 1.6	kJ/mol

3D Image of [CH2C(CHC)]- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH2C(CHC)]- (g)

The 20 contributors listed below account only for 71.4% of the provenance of Δ_fH° of [CH2C(CHC)]- (g).
A total of 74 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
11.4	8323.5	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 370.50 ± 0.90 kcal/mol	Ruscic W1RO
6.6	8307.5	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.201 ± 0.050 eV	Ruscic W1RO
5.9	8322.5	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -6.09 ± 1.2 kcal/mol	Ruscic W1RO
5.0	8322.2	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -6.60 ± 1.3 kcal/mol	Ruscic G4
5.0	8322.4	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -8.15 ± 1.3 kcal/mol	Ruscic CBS-n
4.4	8307.2	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.194 ± 0.061 eV	Ruscic G4
4.3	8322.1	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -7.36 ± 1.4 kcal/mol	Ruscic G3X
3.3	8322.3	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -6.62 ± 1.6 kcal/mol	Ruscic CBS-n
3.2	8323.4	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 371.48 ± 1.70 kcal/mol	Ruscic CBS-n
2.6	8324.5	CH2C(CHCH) (g) + [CH2(CHC)]- (g) → [CH2C(CHC)]- (g) + CH2(CHCH) (g)	Δ_rH°(0 K) = -14.71 ± 0.8 kcal/mol	Ruscic W1RO
2.3	8323.2	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 370.00 ± 2.00 kcal/mol	Ruscic G4
2.3	8307.1	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.203 ± 0.085 eV	Ruscic G3X
2.0	8307.4	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.178 ± 0.090 eV	Ruscic CBS-n
2.0	3550.5	[CH2(CHC)]- (g) → CH2(CHC) (g)	Δ_rH°(0 K) = 1.587 ± 0.050 eV	Ruscic W1RO
1.9	8307.3	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.201 ± 0.092 eV	Ruscic CBS-n
1.8	8145.1	4 CH4 (g) → CH2C(CHCH) (g) + 6 H2 (g)	Δ_rH°(0 K) = 661.86 ± 2.0 kJ/mol	Klippenstein 2017
1.7	8323.3	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 370.01 ± 2.30 kcal/mol	Ruscic CBS-n
1.6	8324.4	CH2C(CHCH) (g) + [CH2(CHC)]- (g) → [CH2C(CHC)]- (g) + CH2(CHCH) (g)	Δ_rH°(0 K) = -13.35 ± 1.0 kcal/mol	Ruscic CBS-n
1.6	8324.2	CH2C(CHCH) (g) + [CH2(CHC)]- (g) → [CH2C(CHC)]- (g) + CH2(CHCH) (g)	Δ_rH°(0 K) = -14.55 ± 1.0 kcal/mol	Ruscic G4
1.5	8323.1	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 370.26 ± 2.42 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH2C(CHC)]- (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
43.1	Cycloprop-1-enylide	[CH2(CHC)]- (g)	373.7	369.2	± 1.7	kJ/mol	39.0565 ± 0.0024	80251-77-0*0
34.3	3-Methylenecyclopropene	CH2C(CHCH) (g)	396.08	388.15	± 0.81	kJ/mol	52.0746 ± 0.0032	4095-06-1*0
30.2	1,2,3-Butatrien-1-yl anion	[CH2CCCH]- (g)	388.5	386.6	± 1.1	kJ/mol	51.0672 ± 0.0032	102275-54-7*0
29.9	3-Methylene-1-cyclopropen-1-yl	CH2C(CHC) (g)	628.3	625.7	± 1.1	kJ/mol	51.0666 ± 0.0032	127611-24-9*0
20.5	Vinylacetylene	CH2CHCCH (g)	296.44	289.68	± 0.52	kJ/mol	52.0746 ± 0.0032	689-97-4*0
20.3	1,2,3-Butatrien-1-yl	CH2CCCH (g)	497.52	497.54	± 0.66	kJ/mol	51.0666 ± 0.0032	22112-56-7*0
18.8	Butatriene	CH2CCCH2 (g)	328.40	322.14	± 0.53	kJ/mol	52.0746 ± 0.0032	2873-50-9*0
17.8	1-Buten-3-yn-1-yl	HCCCHCH (g, trans)	547.36	544.70	± 0.84	kJ/mol	51.0666 ± 0.0032	2810-61-9*1
17.8	1-Buten-3-yn-1-yl	HCCCHCH (g)	547.36	544.85	± 0.84	kJ/mol	51.0666 ± 0.0032	2810-61-9*0
17.7	3-Buten-1-ynyl	CH2CHCC (g)	628.61	626.42	± 0.99	kJ/mol	51.0666 ± 0.0032	108179-98-2*0

Most Influential reactions involving [CH2C(CHC)]- (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
0.219	8324.5	CH2C(CHCH) (g) + [CH2(CHC)]- (g) → [CH2C(CHC)]- (g) + CH2(CHCH) (g)	Δ_rH°(0 K) = -14.71 ± 0.8 kcal/mol	Ruscic W1RO
0.155	8323.5	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 370.50 ± 0.90 kcal/mol	Ruscic W1RO
0.140	8324.4	CH2C(CHCH) (g) + [CH2(CHC)]- (g) → [CH2C(CHC)]- (g) + CH2(CHCH) (g)	Δ_rH°(0 K) = -13.35 ± 1.0 kcal/mol	Ruscic CBS-n
0.140	8324.2	CH2C(CHCH) (g) + [CH2(CHC)]- (g) → [CH2C(CHC)]- (g) + CH2(CHCH) (g)	Δ_rH°(0 K) = -14.55 ± 1.0 kcal/mol	Ruscic G4
0.107	8307.5	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.201 ± 0.050 eV	Ruscic W1RO
0.101	8322.5	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -6.09 ± 1.2 kcal/mol	Ruscic W1RO
0.097	8324.1	CH2C(CHCH) (g) + [CH2(CHC)]- (g) → [CH2C(CHC)]- (g) + CH2(CHCH) (g)	Δ_rH°(0 K) = -14.53 ± 1.2 kcal/mol	Ruscic G3X
0.086	8322.4	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -8.15 ± 1.3 kcal/mol	Ruscic CBS-n
0.086	8322.2	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -6.60 ± 1.3 kcal/mol	Ruscic G4
0.083	8324.3	CH2C(CHCH) (g) + [CH2(CHC)]- (g) → [CH2C(CHC)]- (g) + CH2(CHCH) (g)	Δ_rH°(0 K) = -14.56 ± 1.3 kcal/mol	Ruscic CBS-n
0.074	8322.1	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -7.36 ± 1.4 kcal/mol	Ruscic G3X
0.072	8307.2	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.194 ± 0.061 eV	Ruscic G4
0.057	8322.3	[CH2C(CHC)]- (g) → [CH2CCCH]- (g)	Δ_rH°(0 K) = -6.62 ± 1.6 kcal/mol	Ruscic CBS-n
0.043	8323.4	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 371.48 ± 1.70 kcal/mol	Ruscic CBS-n
0.037	8307.1	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.203 ± 0.085 eV	Ruscic G3X
0.033	8307.4	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.178 ± 0.090 eV	Ruscic CBS-n
0.031	8307.3	[CH2C(CHC)]- (g) → CH2C(CHC) (g)	Δ_rH°(0 K) = 2.201 ± 0.092 eV	Ruscic CBS-n
0.031	8323.2	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 370.00 ± 2.00 kcal/mol	Ruscic G4
0.023	8323.3	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 370.01 ± 2.30 kcal/mol	Ruscic CBS-n
0.021	8323.1	CH2C(CHCH) (g) → [CH2C(CHC)]- (g) + H+ (g)	Δ_rH°(0 K) = 370.26 ± 2.42 kcal/mol	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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.