Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Fluoroniumyl ion

Formula: [HF]+ (g)

CAS RN: 12381-92-9

ATcT ID: 12381-92-9*0

SMILES: [FH+]

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

InChIKey: GCZNJFDPFDGYDB-UHFFFAOYSA-N

Hills Formula: F1H1+

2D Image:

Aliases: [HF]+; Fluoroniumyl ion; Fluoroniumyl; Fluoroniumyl cation; Fluoroniumyl ion (1+); Hydrogen fluoride cation; Hydrogen fluoride ion (1+); Hydrogen monofluoride cation; Hydrogen monofluoride ion (1+); Hydrofluoric acid cation; Hydrofluoric acid ion (1+); Fluorhydric acid cation; Fluorhydric acid ion (1+); Fluorohydrogen cation; Fluorohydrogen ion (1+); Fluoric acid cation; Fluoric acid ion (1+); Fluorine hydride cation; Fluorine hydride ion (1+); Fluorine monohydride cation; Fluorine monohydride ion (1+)

Relative Molecular Mass: 20.005795 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1275.556	1275.788	± 0.022	kJ/mol

3D Image of [HF]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [HF]+ (g)

The 5 contributors listed below account for 91.9% of the provenance of Δ_fH° of [HF]+ (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
31.7	461.1	F2 (g) → F+ (g) + F- (g)	Δ_rH°(0 K) = 15.62294 ± 0.00043 eV	Matthiasson 2021
30.9	477.1	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 129422.4 ± 1 cm-1	Mank 1994
16.2	462.1	F2 (g) → F+ (g) + F (g)	Δ_rH°(0 K) = 19.0242 ± 0.0006 eV	Matthiasson 2021
7.1	483.1	HF (g) → H+ (g) + F- (g)	Δ_rH°(0 K) = 129557.1 ± 0.9 cm-1	Hu 2006a, Hu 2005a
5.8	483.2	HF (g) → H+ (g) + F- (g)	Δ_rH°(0 K) = 129557.7 ± 1 cm-1	Martin 2000, Hu 2006a

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HF]+ (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
83.0	Hydrogen fluoride	HF (g)	-272.679	-272.726	± 0.018	kJ/mol	20.006343 ± 0.000070	7664-39-3*0
74.4	Fluoride	F- (g)	-250.911	-249.127	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0
74.4	Fluorine atom	F (g)	77.253	79.359	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
74.4	Fluorine atom	F (g, 2P3/2)	77.253	79.038	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
74.4	Fluorine atom	F (g, 2P1/2)	82.088	83.873	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
71.5	Fluorine atom cation	F+ (g)	1758.301	1760.600	± 0.017	kJ/mol	18.99785462 ± 0.00000050	14701-13-4*0
57.3	Fluorine atom dication	[F]+2 (g)	5132.472	5134.256	± 0.021	kJ/mol	18.99730604 ± 0.00000050	14701-07-6*0
39.0	Chlorine fluoride	ClF (g)	-55.622	-55.717	± 0.030	kJ/mol	54.45110 ± 0.00090	7790-89-8*0
36.7	Fluorine atom trication	[F]+3 (g)	11182.872	11186.697	± 0.032	kJ/mol	18.99675746 ± 0.00000050	14700-88-0*0
10.9	Tetrafluoromethane	CF4 (g)	-927.62	-933.59	± 0.23	kJ/mol	88.00431 ± 0.00080	75-73-0*0

Most Influential reactions involving [HF]+ (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
0.995	477.1	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 129422.4 ± 1 cm-1	Mank 1994
0.692	613.2	[FHF]+ (g, triplet ?) → [HF]+ (g) + F (g)	Δ_rH°(0 K) = 1.21 ± 0.2 eV	Ruscic MP2, est unc
0.057	619.5	[FFH]+ (g) → [HF]+ (g) + F (g)	Δ_rH°(0 K) = 42.85 ± 1.50 kcal/mol	Ruscic W1RO
0.050	619.2	[FFH]+ (g) → [HF]+ (g) + F (g)	Δ_rH°(0 K) = 41.94 ± 1.60 kcal/mol	Ruscic G4
0.050	619.4	[FFH]+ (g) → [HF]+ (g) + F (g)	Δ_rH°(0 K) = 43.21 ± 1.60 kcal/mol	Ruscic CBS-n
0.030	619.1	[FFH]+ (g) → [HF]+ (g) + F (g)	Δ_rH°(0 K) = 40.66 ± 1.72 (×1.189) kcal/mol	Ruscic G3X
0.027	619.3	[FFH]+ (g) → [HF]+ (g) + F (g)	Δ_rH°(0 K) = 43.08 ± 2.16 kcal/mol	Ruscic CBS-n
0.004	619.7	[FFH]+ (g) → [HF]+ (g) + F (g)	Δ_rH°(0 K) = 155.02 ± 16 (×1.477) kJ/mol	Li 2000, est unc
0.003	619.6	[FFH]+ (g) → [HF]+ (g) + F (g)	Δ_rH°(0 K) = 40.1 ± 6 kcal/mol	Chan 1998, est unc
0.002	478.11	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 370.025 ± 0.063 kcal/mol	Feller 2017a
0.001	477.5	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.044 ± 0.003 eV	Walker 1973
0.000	477.4	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.039 ± 0.005 (×1.477) eV	Guyon 1976a
0.000	477.7	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.045 ± 0.01 eV	Brundle 1970
0.000	477.6	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.03 ± 0.01 (×1.646) eV	Berkowitz 1971c
0.000	477.2	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.06 ± 0.02 eV	Bieri 1980
0.000	478.10	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.062 ± 0.032 eV	Boese 2004
0.000	477.8	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.007 ± 0.010 (×4) eV	Berkowitz 1971
0.000	478.8	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.052 ± 0.040 eV	Parthiban 2001, Ruscic W1RO
0.000	478.9	HF (g) → [HF]+ (g)	Δ_rH°(0 K) = 16.060 ± 0.040 eV	Parthiban 2001
0.000	480.8	[HF]+ (g) → H (g) + F (g)	Δ_rH°(0 K) = -234.36 ± 1.50 kcal/mol	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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
6		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]
7		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] and Ruscic and Bross[7]).
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.