Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Methylidyne anion

Formula: [CH]- (g)

CAS RN: 28604-54-8

ATcT ID: 28604-54-8*0

SMILES: [CH-]

InChI: InChI=1S/CH/h1H/q-1

InChIKey: VPIURJINGFGPNS-UHFFFAOYSA-N

Hills Formula: C1H1-

2D Image:

Aliases: [CH]-; Methylidyne anion; Methylidyne ion (1-); Carbon hydride anion; Carbon hydride ion (1-); CH-

Relative Molecular Mass: 13.01919 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
475.76	479.08	± 0.21	kJ/mol

3D Image of [CH]- (g)

spin ON spin OFF

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

The 3 contributors listed below account for 90.8% of the provenance of Δ_fH° of [CH]- (g).

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
65.2	2452.1	[CH]- (g) → C- (g) + H (g)	Δ_rH°(0 K) = 78.83 ± 0.06 kcal/mol	Feller 2016, note unc2
16.7	2443.13	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.215 ± 0.005 eV	Feller 2016, Feller 2016a, note unc3
8.8	2459.1	[CH2]- (g) → [CH]- (g) + H (g)	Δ_rH°(0 K) = 86.86 ± 0.15 kcal/mol	Feller 2016, est unc, note unc2

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH]- (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
17.9	Carbon anion	C- (g)	589.605	594.751	± 0.039	kJ/mol	12.01125 ± 0.00080	14337-00-9*0
17.9	Carbon	C (g, quintuplet)	1114.944	1120.091	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
17.9	Carbon	C (g, singlet)	833.312	838.459	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
17.9	Carbon cation	C+ (g)	1797.834	1803.432	± 0.039	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
17.9	Carbon	C (g, triplet)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
17.9	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
17.9	Carbon dication	[C]+2 (g)	4150.451	4155.597	± 0.039	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
17.6	Methyliumylidene	[CH]+ (g)	1619.738	1623.081	± 0.039	kJ/mol	13.01809 ± 0.00080	24361-82-8*0
16.8	Ethynylene	C2 (g, triplet)	827.185	833.890	± 0.082	kJ/mol	24.0214 ± 0.0016	12070-15-4*1
16.8	Ethynylene	C2 (g, singlet)	819.961	826.534	± 0.082	kJ/mol	24.0214 ± 0.0016	12070-15-4*2

Most Influential reactions involving [CH]- (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
0.675	2452.1	[CH]- (g) → C- (g) + H (g)	Δ_rH°(0 K) = 78.83 ± 0.06 kcal/mol	Feller 2016, note unc2
0.194	2443.13	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.215 ± 0.005 eV	Feller 2016, Feller 2016a, note unc3
0.168	2459.1	[CH2]- (g) → [CH]- (g) + H (g)	Δ_rH°(0 K) = 86.86 ± 0.15 kcal/mol	Feller 2016, est unc, note unc2
0.096	2591.5	[CH3C]- (g) + CH3 (g) → [CH]- (g) + CH3CH2 (g)	Δ_rH°(0 K) = 0.13 ± 0.9 kcal/mol	Ruscic W1RO
0.096	2590.5	[CH3C]- (g) + CH4 (g) → [CH]- (g) + CH3CH3 (g)	Δ_rH°(0 K) = 3.92 ± 0.9 kcal/mol	Ruscic W1RO
0.078	2591.4	[CH3C]- (g) + CH3 (g) → [CH]- (g) + CH3CH2 (g)	Δ_rH°(0 K) = 0.10 ± 1.0 kcal/mol	Ruscic CBS-n
0.078	2591.2	[CH3C]- (g) + CH3 (g) → [CH]- (g) + CH3CH2 (g)	Δ_rH°(0 K) = 0.30 ± 1.0 kcal/mol	Ruscic G4
0.078	2590.4	[CH3C]- (g) + CH4 (g) → [CH]- (g) + CH3CH3 (g)	Δ_rH°(0 K) = 3.80 ± 1.0 kcal/mol	Ruscic CBS-n
0.078	2590.2	[CH3C]- (g) + CH4 (g) → [CH]- (g) + CH3CH3 (g)	Δ_rH°(0 K) = 4.27 ± 1.0 kcal/mol	Ruscic G4
0.064	2591.1	[CH3C]- (g) + CH3 (g) → [CH]- (g) + CH3CH2 (g)	Δ_rH°(0 K) = 0.16 ± 1.1 kcal/mol	Ruscic G3X
0.064	2590.1	[CH3C]- (g) + CH4 (g) → [CH]- (g) + CH3CH3 (g)	Δ_rH°(0 K) = 3.67 ± 1.1 kcal/mol	Ruscic G3X
0.046	2591.3	[CH3C]- (g) + CH3 (g) → [CH]- (g) + CH3CH2 (g)	Δ_rH°(0 K) = 0.79 ± 1.3 kcal/mol	Ruscic CBS-n
0.046	2590.3	[CH3C]- (g) + CH4 (g) → [CH]- (g) + CH3CH3 (g)	Δ_rH°(0 K) = 4.67 ± 1.3 kcal/mol	Ruscic CBS-n
0.012	2450.1	[CH]- (g) → CH (g, quartet)	Δ_rH°(0 K) = 1.94 ± 0.05 eV	Feldmann 1970
0.010	2443.12	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.221 ± 0.022 eV	Boese 2004
0.008	2443.1	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.238 ± 0.008 (×2.954) eV	Kasdan 1975
0.007	2443.14	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.24 ± 0.02 (×1.269) eV	Morosi 1999, Luchow 1996, note unc2
0.004	2443.11	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.211 ± 0.035 eV	Parthiban 2001, Boese 2004
0.001	2443.15	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.202 ± 0.050 eV	Feller 2000c, Feller 2016, est unc
0.001	2443.10	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.206 ± 0.050 eV	Parthiban 2001, Ruscic W1RO

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.