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].

Methylidyne

Formula: CH (g, doublet)

CAS RN: 3315-37-5

ATcT ID: 3315-37-5*1

SMILES: [CH]

InChI: InChI=1S/CH/h1H

InChIKey: VRLIPUYDFBXWCH-UHFFFAOYSA-N

Hills Formula: C1H1

2D Image:

Aliases: CH; Methylidyne; Methylidyne radical; Methyne radical; Methyne; Carbyne; Hydridocarbon; Carbon hydride; Carbon monohydride

Relative Molecular Mass: 13.01864 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
592.967	596.301	± 0.081	kJ/mol

3D Image of CH (g, doublet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH (g, doublet)

The 20 contributors listed below account only for 60.5% of the provenance of Δ_fH° of CH (g, doublet).
A total of 257 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	2439.1	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 27954.0 ± 15 cm-1	Thorpe 2021a, Thorpe 2021
12.0	2439.2	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 27955.6 ± 15 cm-1	Thorpe 2021a
12.0	2442.1	CH (g) → [CH]+ (g)	Δ_rH°(0 K) = 85828.7 ± 15 cm-1	Thorpe 2021a, Thorpe 2021
3.4	2440.12	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 80.01 ± 0.08 kcal/mol	Feller 2014, note unc
3.3	2440.2	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 334.55 ± 0.34 kJ/mol	Csaszar 2002
2.2	2440.11	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 79.94 ± 0.1 kcal/mol	Feller 2008
2.0	2268.11	CO (g) → C (g) + O (g)	Δ_rH°(0 K) = 1071.92 ± 0.10 kJ/mol	Thorpe 2021
1.9	2454.8	CH2 (g, triplet) → CH (g) + H (g)	Δ_rH°(0 K) = 418.04 ± 0.35 kJ/mol	Csaszar 2003
1.5	2375.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.2	2439.6	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 334.49 ± 0.56 kJ/mol	Harding 2008
0.9	2438.12	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 79.95 ± 0.15 kcal/mol	Karton 2007a
0.9	2443.13	[CH]- (g) → CH (g)	Δ_rH°(0 K) = 1.215 ± 0.005 eV	Feller 2016, Feller 2016a, note unc3
0.9	2455.5	CH2 (g, singlet) → CH (g) + H (g)	Δ_rH°(0 K) = 90.97 ± 0.12 kcal/mol	Feller 2014
0.9	2278.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
0.9	6503.11	CF (g) → C (g) + F (g)	Δ_rH°(0 K) = 545.41 ± 0.56 kJ/mol	Harding 2008
0.8	2286.9	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1165 K) = -33.545 ± 0.058 kJ/mol	Smith 1946, note COf, 3rd Law
0.7	2439.4	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 334.47 ± 0.70 kJ/mol	Harding 2008
0.7	2454.4	CH2 (g, triplet) → CH (g) + H (g)	Δ_rH°(0 K) = 417.96 ± 0.56 kJ/mol	Harding 2008
0.7	2439.5	CH (g) → C (g) + H (g)	Δ_rH°(0 K) = 334.48 ± 0.74 kJ/mol	Harding 2008
0.7	2454.12	CH2 (g, triplet) → CH (g) + H (g)	Δ_rH°(0 K) = 99.75 ± 0.08 (×1.756) kcal/mol	Feller 2014

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH (g, doublet)

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	Methylidyne	CH (g)	592.967	596.301	± 0.081	kJ/mol	13.01864 ± 0.00080	3315-37-5*0
66.6	Fluoromethylidyne	CF (g)	243.16	246.76	± 0.11	kJ/mol	31.00910 ± 0.00080	3889-75-6*0
46.5	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
46.5	Carbon	C (g, triplet)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
46.5	Carbon cation	C+ (g)	1797.834	1803.432	± 0.039	kJ/mol	12.01015 ± 0.00080	14067-05-1*0
46.4	Carbon	C (g, quintuplet)	1114.944	1120.091	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*3
46.4	Carbon	C (g, singlet)	833.312	838.459	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*2
46.4	Carbon dication	[C]+2 (g)	4150.451	4155.597	± 0.039	kJ/mol	12.00960 ± 0.00080	16092-61-8*0
46.3	Carbon anion	C- (g)	589.605	594.752	± 0.039	kJ/mol	12.01125 ± 0.00080	14337-00-9*0
46.0	Methyliumylidene	[CH]+ (g)	1619.738	1623.082	± 0.039	kJ/mol	13.01809 ± 0.00080	24361-82-8*0

Most Influential reactions involving CH (g, doublet)

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	2447.1	CH (g) → CH (g, doublet)	Δ_rH°(0 K) = 0 ± 0 cm-1	Botterud 1973, Huber 1979
0.433	2449.1	CH (g, doublet) → CH (g, quartet)	Δ_rH°(0 K) = 0.742 ± 0.008 eV	Kasdan 1975
0.113	5709.9	HCNN (g, doublet) → CH (g, doublet) + N2 (g)	Δ_rH°(0 K) = 126.88 ± 2.0 kJ/mol	Klippenstein 2017
0.046	2581.5	CH3C (g, doublet) + CH3 (g) → CH (g, doublet) + CH3CH2 (g)	Δ_rH°(0 K) = 15.92 ± 0.9 kcal/mol	Ruscic W1RO
0.044	2580.8	CH3C (g, doublet) + CH4 (g) → CH (g, doublet) + CH3CH3 (g)	Δ_rH°(0 K) = 19.72 ± 0.9 kcal/mol	Ruscic W1RO
0.041	6952.5	C6H6 (g) + CH (g, doublet) → CH2CC(CHCHCHCH) (g, singlet) + H (g)	Δ_rH°(0 K) = -25.60 ± 1.2 kcal/mol	Ruscic W1RO
0.037	2581.4	CH3C (g, doublet) + CH3 (g) → CH (g, doublet) + CH3CH2 (g)	Δ_rH°(0 K) = 15.18 ± 1.0 kcal/mol	Ruscic CBS-n
0.037	2581.2	CH3C (g, doublet) + CH3 (g) → CH (g, doublet) + CH3CH2 (g)	Δ_rH°(0 K) = 15.91 ± 1.0 kcal/mol	Ruscic G4
0.036	2580.7	CH3C (g, doublet) + CH4 (g) → CH (g, doublet) + CH3CH3 (g)	Δ_rH°(0 K) = 18.88 ± 1.0 kcal/mol	Ruscic CBS-n
0.036	2580.4	CH3C (g, doublet) + CH4 (g) → CH (g, doublet) + CH3CH3 (g)	Δ_rH°(0 K) = 19.88 ± 1.0 kcal/mol	Ruscic G4
0.035	6952.4	C6H6 (g) + CH (g, doublet) → CH2CC(CHCHCHCH) (g, singlet) + H (g)	Δ_rH°(0 K) = -24.79 ± 1.3 kcal/mol	Ruscic CBS-n
0.035	6952.2	C6H6 (g) + CH (g, doublet) → CH2CC(CHCHCHCH) (g, singlet) + H (g)	Δ_rH°(0 K) = -25.60 ± 1.3 kcal/mol	Ruscic G4
0.030	2449.2	CH (g, doublet) → CH (g, quartet)	Δ_rH°(0 K) = 0.74 ± 0.03 eV	Goebbert 2012
0.030	2449.3	CH (g, doublet) → CH (g, quartet)	Δ_rH°(0 K) = 0.760 ± 0.030 eV	Kalemos 1999, est unc
0.030	2581.1	CH3C (g, doublet) + CH3 (g) → CH (g, doublet) + CH3CH2 (g)	Δ_rH°(0 K) = 15.68 ± 1.1 kcal/mol	Ruscic G3X
0.030	6952.1	C6H6 (g) + CH (g, doublet) → CH2CC(CHCHCHCH) (g, singlet) + H (g)	Δ_rH°(0 K) = -25.37 ± 1.4 kcal/mol	Ruscic G3X
0.030	2580.3	CH3C (g, doublet) + CH4 (g) → CH (g, doublet) + CH3CH3 (g)	Δ_rH°(0 K) = 19.19 ± 1.1 kcal/mol	Ruscic G3X
0.029	6952.6	C6H6 (g) + CH (g, doublet) → CH2CC(CHCHCHCH) (g, singlet) + H (g)	Δ_rH°(0 K) = -104. ± 6 kJ/mol	He 2020, est unc
0.023	6952.3	C6H6 (g) + CH (g, doublet) → CH2CC(CHCHCHCH) (g, singlet) + H (g)	Δ_rH°(0 K) = -24.81 ± 1.6 kcal/mol	Ruscic CBS-n
0.022	2581.3	CH3C (g, doublet) + CH3 (g) → CH (g, doublet) + CH3CH2 (g)	Δ_rH°(0 K) = 15.31 ± 1.3 kcal/mol	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. 1.172 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.