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].

Fluoromethylene

Formula: CHF (g, singlet)

CAS RN: 13453-52-6

ATcT ID: 13453-52-6*2

SMILES: [CH]F

InChI: InChI=1S/CHF/c1-2/h1H

InChIKey: YUCFVHQCAFKDQG-UHFFFAOYSA-N

Hills Formula: C1H1F1

2D Image:

Aliases: CHF; Fluoromethylene; Fluoraniumylidenemethanide; Fluorocarbene; Monocarbon monohydride monofluoride; HCF

Relative Molecular Mass: 32.01704 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
148.39	148.68	± 0.43	kJ/mol

3D Image of CHF (g, singlet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CHF (g, singlet)

The 20 contributors listed below account only for 64.8% of the provenance of Δ_fH° of CHF (g, singlet).
A total of 58 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
12.4	6521.1	CHF (g) → C (g) + 1/2 H2 (g) + 1/2 F2 (g)	Δ_rH°(0 K) = 562.79 ± 1.2 kJ/mol	Csontos 2010
12.0	6523.2	CHF (g) → CF (g) + H (g)	Δ_rH°(0 K) = 310.60 ± 1.2 kJ/mol	Csontos 2010
6.8	6524.2	CHF (g) + F (g) → CF2 (g) + H (g)	Δ_rH°(0 K) = -203.80 ± 1.2 kJ/mol	Csontos 2010
3.7	6530.8	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.81 ± 0.9 kcal/mol	Ruscic W1RO
3.0	6530.4	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.78 ± 1.0 kcal/mol	Ruscic G4
3.0	6530.7	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.84 ± 1.0 kcal/mol	Ruscic CBS-n
2.5	6528.1	CHF (g, singlet) → CHF (g, triplet)	Δ_rH°(0 K) = 14.9 ± 0.4 kcal/mol	Gilles 1992a
2.5	6530.3	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.60 ± 1.1 kcal/mol	Ruscic G3X
1.9	6516.13	CHF (g, singlet) → C (g) + H (g) + F (g)	Δ_rH°(0 K) = 857.0 ± 3.0 kJ/mol	Klopper 2010a, Klopper 2009, est unc
1.9	6516.14	CHF (g, singlet) → C (g) + H (g) + F (g)	Δ_rH°(0 K) = 857.0 ± 3.0 kJ/mol	Vogiatzis 2014, Klopper 2010a, Klopper 2009, est unc
1.8	6530.6	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.53 ± 1.3 kcal/mol	Ruscic CBS-n
1.6	6528.2	CHF (g, singlet) → CHF (g, triplet)	Δ_rH°(0 K) = 14.7 ± 0.5 kcal/mol	Murray 1988, Gilles 1992a, note unc3
1.6	6511.14	CF2 (g) → CF (g) + F (g)	Δ_rH°(0 K) = 514.41 ± 0.8 kJ/mol	Csontos 2010
1.5	6531.8	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, triplet) + CF2 (g, singlet)	Δ_rH°(0 K) = -38.65 ± 0.9 kcal/mol	Ruscic W1RO
1.5	6532.8	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, singlet) + CF2 (g, triplet)	Δ_rH°(0 K) = 27.04 ± 0.9 kcal/mol	Ruscic W1RO
1.3	6530.9	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.6 ± 1.5 kcal/mol	Francisco 1999a, est unc
1.2	6529.3	CHF (g, singlet) → CHF (g, triplet)	Δ_rH°(0 K) = 5171 ± 200 cm-1	Sendt 2000, est unc
1.2	6531.4	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, triplet) + CF2 (g, singlet)	Δ_rH°(0 K) = -38.35 ± 1.0 kcal/mol	Ruscic G4
1.2	6531.7	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, triplet) + CF2 (g, singlet)	Δ_rH°(0 K) = -38.34 ± 1.0 kcal/mol	Ruscic CBS-n
1.2	6532.4	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, singlet) + CF2 (g, triplet)	Δ_rH°(0 K) = 26.48 ± 1.0 kcal/mol	Ruscic G4

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

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	Fluoromethylene	CHF (g)	148.39	148.68	± 0.43	kJ/mol	32.01704 ± 0.00080	13453-52-6*0
68.5	Fluoromethylene anion	[CHF]- (g)	95.94	96.47	± 0.61	kJ/mol	32.01759 ± 0.00080	71267-42-0*0
32.2	Difluoromethylene	CF2 (g, singlet)	-193.90	-193.42	± 0.35	kJ/mol	50.00751 ± 0.00080	2154-59-8*2
32.2	Difluoromethylene	CF2 (g)	-193.90	-193.42	± 0.35	kJ/mol	50.00751 ± 0.00080	2154-59-8*0
32.1	Difluoromethylene	CF2 (g, triplet)	43.29	44.01	± 0.35	kJ/mol	50.00751 ± 0.00080	2154-59-8*1
24.6	Fluoromethylene	CHF (g, triplet)	210.36	210.70	± 0.65	kJ/mol	32.01704 ± 0.00080	13453-52-6*1
19.3	Difluoromethylene anion	[CF2]- (g)	-211.17	-209.99	± 0.58	kJ/mol	50.00805 ± 0.00080	66212-40-6*0
14.2	Difluoromethyliumyl	[CF2]+ (g)	908.34	908.77	± 0.77	kJ/mol	50.00696 ± 0.00080	54250-40-7*0
12.9	Fluoromethyliumyl	[CHF]+ (g)	1116.6	1116.9	± 1.7	kJ/mol	32.01649 ± 0.00080	89877-52-1*0
9.6	Fluoromethylidyne	CF (g)	243.16	246.76	± 0.11	kJ/mol	31.00910 ± 0.00080	3889-75-6*0

Most Influential reactions involving CHF (g, singlet)

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	6522.1	CHF (g, singlet) → CHF (g)	Δ_rH°(0 K) = 0 ± 0 cm-1	Jacox 2003
0.826	6518.2	[CHF]- (g) → CHF (g, singlet)	Δ_rH°(0 K) = 0.542 ± 0.005 eV	Gilles 1992a
0.188	6517.9	CHF (g, singlet) → [CHF]+ (g)	Δ_rH°(0 K) = 10.033 ± 0.040 eV	Ruscic W1RO
0.167	6528.1	CHF (g, singlet) → CHF (g, triplet)	Δ_rH°(0 K) = 14.9 ± 0.4 kcal/mol	Gilles 1992a
0.112	6518.1	[CHF]- (g) → CHF (g, singlet)	Δ_rH°(0 K) = 0.557 ± 0.005 (×2.709) eV	Murray 1988, Liang 2004
0.107	6528.2	CHF (g, singlet) → CHF (g, triplet)	Δ_rH°(0 K) = 14.7 ± 0.5 kcal/mol	Murray 1988, Gilles 1992a, note unc3
0.081	6529.3	CHF (g, singlet) → CHF (g, triplet)	Δ_rH°(0 K) = 5171 ± 200 cm-1	Sendt 2000, est unc
0.056	6517.5	CHF (g, singlet) → [CHF]+ (g)	Δ_rH°(0 K) = 10.040 ± 0.073 eV	Ruscic G4
0.053	6517.8	CHF (g, singlet) → [CHF]+ (g)	Δ_rH°(0 K) = 10.017 ± 0.075 eV	Ruscic CBS-n
0.046	6532.8	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, singlet) + CF2 (g, triplet)	Δ_rH°(0 K) = 27.04 ± 0.9 kcal/mol	Ruscic W1RO
0.046	6531.8	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, triplet) + CF2 (g, singlet)	Δ_rH°(0 K) = -38.65 ± 0.9 kcal/mol	Ruscic W1RO
0.046	6530.8	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.81 ± 0.9 kcal/mol	Ruscic W1RO
0.037	6532.4	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, singlet) + CF2 (g, triplet)	Δ_rH°(0 K) = 26.48 ± 1.0 kcal/mol	Ruscic G4
0.037	6532.7	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, singlet) + CF2 (g, triplet)	Δ_rH°(0 K) = 26.73 ± 1.0 kcal/mol	Ruscic CBS-n
0.037	6531.4	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, triplet) + CF2 (g, singlet)	Δ_rH°(0 K) = -38.35 ± 1.0 kcal/mol	Ruscic G4
0.037	6531.7	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, triplet) + CF2 (g, singlet)	Δ_rH°(0 K) = -38.34 ± 1.0 kcal/mol	Ruscic CBS-n
0.037	6530.7	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.84 ± 1.0 kcal/mol	Ruscic CBS-n
0.037	6530.4	2 CHF (g, singlet) → CH2 (g, singlet) + CF2 (g, singlet)	Δ_rH°(0 K) = -14.78 ± 1.0 kcal/mol	Ruscic G4
0.034	6517.4	CHF (g, singlet) → [CHF]+ (g)	Δ_rH°(0 K) = 10.050 ± 0.093 eV	Ruscic G3X
0.031	6532.3	CHF (g, singlet) + CHF (g, triplet) → CH2 (g, singlet) + CF2 (g, triplet)	Δ_rH°(0 K) = 26.93 ± 1.1 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.