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].

Fluoronium

Formula: [HFH]+ (g, singlet)

CAS RN: 12206-67-6

ATcT ID: 12206-67-6*2

SMILES: [H][F+][H]

InChI: InChI=1S/FH2/h1H2/q+1

InChIKey: YNESUKSMQODWNS-UHFFFAOYSA-N

SMILES: [FH+].[H]

InChI: InChI=1S/FH.H/h1H;/q+1;

InChIKey: YHXBAWXJOHHKLO-UHFFFAOYSA-N

SMILES: F.[H+]

InChI: InChI=1S/FH/h1H/p+1

InChIKey: KRHYYFGTRYWZRS-UHFFFAOYSA-O

Hills Formula: F1H2+

2D Image:

Aliases: [HFH]+; Fluoronium; Fluoronium ion; Fluoronium cation; Fluoronium ion (1+); Dihydrogen fluoride cation; Dihydrogen fluoride ion (1+); Dihydrogen monofluoride cation; Dihydrogen monofluoride ion (1+); HFH+; [(HF)(H)]+; (HF)(H)+; [(H)(FH)]+; (H)(FH)+

Relative Molecular Mass: 21.01373 ± 0.00014

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
774.04	771.10	± 0.91	kJ/mol

3D Image of [HFH]+ (g, singlet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [HFH]+ (g, singlet)

The 20 contributors listed below account only for 79.7% of the provenance of Δ_fH° of [HFH]+ (g, singlet).
A total of 28 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
7.3	581.5	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.46 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
7.3	579.5	2 HF (g) → [HFH]+ (g, singlet) + F- (g)	Δ_rH°(0 K) = 255.51 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
7.1	580.6	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.08 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
5.7	578.8	[HFH]+ (g, singlet) → HF (g) + H+ (g)	Δ_rH°(0 K) = 115.41 ± 0.90 kcal/mol	Ruscic W1RO, Ruscic W1U
4.6	581.4	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.47 ± 1.0 kcal/mol	Ruscic CBS-n
4.6	581.2	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.95 ± 1.0 kcal/mol	Ruscic G4
4.6	579.4	2 HF (g) → [HFH]+ (g, singlet) + F- (g)	Δ_rH°(0 K) = 255.19 ± 1.0 kcal/mol	Ruscic CBS-n
4.6	580.5	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.31 ± 1.0 kcal/mol	Ruscic CBS-n
4.6	580.4	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.21 ± 1.0 kcal/mol	Ruscic G4
4.0	793.7	[HClH]+ (g) + HF (g) → [HFH]+ (g) + HCl (g)	Δ_rH°(0 K) = 17.14 ± 0.8 kcal/mol	Ruscic W1U, Ruscic W1RO
3.2	581.1	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.21 ± 1.2 kcal/mol	Ruscic G3X
3.2	579.1	2 HF (g) → [HFH]+ (g, singlet) + F- (g)	Δ_rH°(0 K) = 256.10 ± 1.2 kcal/mol	Ruscic G3X
3.1	580.3	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.60 ± 1.2 kcal/mol	Ruscic G3X
2.7	581.3	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 14.62 ± 1.3 kcal/mol	Ruscic CBS-n
2.6	793.4	[HClH]+ (g) + HF (g) → [HFH]+ (g) + HCl (g)	Δ_rH°(0 K) = 17.88 ± 1.0 kcal/mol	Ruscic G4
2.0	577.8	[HFH]+ (g, singlet) → 2 H (g) + F (g)	Δ_rH°(0 K) = -62.54 ± 1.50 kcal/mol	Ruscic W1RO, Ruscic W1U
2.0	578.9	[HFH]+ (g, singlet) → HF (g) + H+ (g)	Δ_rH°(298.15 K) = 116.2 ± 1.5 kcal/mol	Del Bene 1993, est unc
2.0	579.2	2 HF (g) → [HFH]+ (g, singlet) + F- (g)	Δ_rH°(0 K) = 253.88 ± 1.0 (×1.509) kcal/mol	Ruscic G4
1.8	577.4	[HFH]+ (g, singlet) → 2 H (g) + F (g)	Δ_rH°(0 K) = -63.60 ± 1.60 kcal/mol	Ruscic G4
1.8	577.7	[HFH]+ (g, singlet) → 2 H (g) + F (g)	Δ_rH°(0 K) = -63.00 ± 1.60 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HFH]+ (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	Fluoronium	[HFH]+ (g)	774.04	771.10	± 0.91	kJ/mol	21.01373 ± 0.00014	12206-67-6*0
20.9	Chloronium	[HClH]+ (g)	881.5	878.4	± 1.1	kJ/mol	37.46803 ± 0.00091	36658-55-6*0
18.0	Fluoronium	[(HF)(H)]+ (g, triplet)	1490.1	1491.4	± 1.9	kJ/mol	21.01373 ± 0.00014	12206-67-6*1
8.3	Hydrogen difluoride cation	[(HF)(F)]+ (g, triplet)	1267.5	1265.4	± 4.1	kJ/mol	39.004198 ± 0.000070	126950-54-71
7.5	Aquachlorine cation	[ClOH2]+ (g)	822.0	815.1	± 1.8	kJ/mol	53.46743 ± 0.00096	142599-65-3*0
4.3	Oxonium	[H3O]+ (g, ortho)	605.94	599.13	± 0.17	kJ/mol	19.02267 ± 0.00037	13968-08-6*1
4.3	Oxonium	[H3O]+ (g, para)	605.88	599.13	± 0.17	kJ/mol	19.02267 ± 0.00037	13968-08-6*2
4.3	Oxonium	[H3O]+ (g)	605.88	599.13	± 0.17	kJ/mol	19.02267 ± 0.00037	13968-08-6*0
2.0	Hydrogen fluoride	HF (g)	-272.679	-272.726	± 0.019	kJ/mol	20.006343 ± 0.000070	7664-39-3*0
1.7	Fluoride	F- (g)	-250.912	-249.127	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0

Most Influential reactions involving [HFH]+ (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	582.1	[HFH]+ (g, singlet) → [HFH]+ (g)	Δ_rH°(0 K) = 0 ± 0 cm-1	triv, Ruscic W1RO, Ruscic G4
0.147	585.4	[(HF)(H)]+ (g, triplet) → [HFH]+ (g, singlet)	Δ_rH°(0 K) = -172.12 ± 1.2 kcal/mol	Ruscic W1RO
0.125	585.2	[(HF)(H)]+ (g, triplet) → [HFH]+ (g, singlet)	Δ_rH°(0 K) = -169.89 ± 1.3 kcal/mol	Ruscic G4
0.083	585.3	[(HF)(H)]+ (g, triplet) → [HFH]+ (g, singlet)	Δ_rH°(0 K) = -171.97 ± 1.6 kcal/mol	Ruscic CBS-n
0.074	580.6	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.08 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
0.073	581.5	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.46 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
0.073	579.5	2 HF (g) → [HFH]+ (g, singlet) + F- (g)	Δ_rH°(0 K) = 255.51 ± 0.8 kcal/mol	Ruscic W1RO, Ruscic W1U
0.057	578.8	[HFH]+ (g, singlet) → HF (g) + H+ (g)	Δ_rH°(0 K) = 115.41 ± 0.90 kcal/mol	Ruscic W1RO, Ruscic W1U
0.051	585.1	[(HF)(H)]+ (g, triplet) → [HFH]+ (g, singlet)	Δ_rH°(0 K) = -169.13 ± 1.4 (×1.445) kcal/mol	Ruscic G3X
0.047	580.4	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.21 ± 1.0 kcal/mol	Ruscic G4
0.047	580.5	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.31 ± 1.0 kcal/mol	Ruscic CBS-n
0.046	581.4	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.47 ± 1.0 kcal/mol	Ruscic CBS-n
0.046	581.2	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.95 ± 1.0 kcal/mol	Ruscic G4
0.046	579.4	2 HF (g) → [HFH]+ (g, singlet) + F- (g)	Δ_rH°(0 K) = 255.19 ± 1.0 kcal/mol	Ruscic CBS-n
0.033	580.3	[HFH]+ (g, singlet) + H2O (g) → HF (g) + [H3O]+ (g)	Δ_rH°(0 K) = -48.60 ± 1.2 kcal/mol	Ruscic G3X
0.032	581.1	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 15.21 ± 1.2 kcal/mol	Ruscic G3X
0.032	579.1	2 HF (g) → [HFH]+ (g, singlet) + F- (g)	Δ_rH°(0 K) = 256.10 ± 1.2 kcal/mol	Ruscic G3X
0.027	581.3	[HFH]+ (g, singlet) + H2 (g) → HF (g) + [H3]+ (g)	Δ_rH°(0 K) = 14.62 ± 1.3 kcal/mol	Ruscic CBS-n
0.020	577.8	[HFH]+ (g, singlet) → 2 H (g) + F (g)	Δ_rH°(0 K) = -62.54 ± 1.50 kcal/mol	Ruscic W1RO, Ruscic W1U
0.020	578.9	[HFH]+ (g, singlet) → HF (g) + H+ (g)	Δ_rH°(298.15 K) = 116.2 ± 1.5 kcal/mol	Del Bene 1993, est unc

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.