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:

[FH+]
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
1275.5561275.788± 0.022kJ/mol

3D Image of [HF]+ (g)

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

The 5 contributors listed below account for 91.9% of the provenance of ΔfH° 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
31.7461.1 F2 (g) → F+ (g) F- (g) ΔrH°(0 K) = 15.62294 ± 0.00043 eVMatthiasson 2021
30.9477.1 HF (g) → [HF]+ (g) ΔrH°(0 K) = 129422.4 ± 1 cm-1Mank 1994
16.2462.1 F2 (g) → F+ (g) F (g) ΔrH°(0 K) = 19.0242 ± 0.0006 eVMatthiasson 2021
7.1483.1 HF (g) → H+ (g) F- (g) ΔrH°(0 K) = 129557.1 ± 0.9 cm-1Hu 2006a, Hu 2005a
5.8483.2 HF (g) → H+ (g) F- (g) ΔrH°(0 K) = 129557.7 ± 1 cm-1Martin 2000, Hu 2006a

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
83.0 Hydrogen fluorideHF (g)F-272.679-272.726± 0.018kJ/mol20.006343 ±
0.000070
7664-39-3*0
74.4 FluorideF- (g)[F-]-250.911-249.127± 0.017kJ/mol18.99895178 ±
0.00000050
16984-48-8*0
74.4 Fluorine atomF (g)[F]77.25379.359± 0.017kJ/mol18.99840320 ±
0.00000050
14762-94-8*0
74.4 Fluorine atomF (g, 2P3/2)[F]77.25379.038± 0.017kJ/mol18.99840320 ±
0.00000050
14762-94-8*1
74.4 Fluorine atomF (g, 2P1/2)[F]82.08883.873± 0.017kJ/mol18.99840320 ±
0.00000050
14762-94-8*2
71.5 Fluorine atom cationF+ (g)[F+]1758.3011760.600± 0.017kJ/mol18.99785462 ±
0.00000050
14701-13-4*0
57.3 Fluorine atom dication[F]+2 (g)[F+2]5132.4725134.256± 0.021kJ/mol18.99730604 ±
0.00000050
14701-07-6*0
39.0 Chlorine fluorideClF (g)ClF-55.622-55.717± 0.030kJ/mol54.45110 ±
0.00090
7790-89-8*0
36.7 Fluorine atom trication[F]+3 (g)[F+3]11182.87211186.697± 0.032kJ/mol18.99675746 ±
0.00000050
14700-88-0*0
10.9 TetrafluoromethaneCF4 (g)C(F)(F)(F)F-927.62-933.59± 0.23kJ/mol88.00431 ±
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
0.995477.1 HF (g) → [HF]+ (g) ΔrH°(0 K) = 129422.4 ± 1 cm-1Mank 1994
0.692613.2 [FHF]+ (g, triplet ?) → [HF]+ (g) F (g) ΔrH°(0 K) = 1.21 ± 0.2 eVRuscic MP2, est unc
0.057619.5 [FFH]+ (g) → [HF]+ (g) F (g) ΔrH°(0 K) = 42.85 ± 1.50 kcal/molRuscic W1RO
0.050619.2 [FFH]+ (g) → [HF]+ (g) F (g) ΔrH°(0 K) = 41.94 ± 1.60 kcal/molRuscic G4
0.050619.4 [FFH]+ (g) → [HF]+ (g) F (g) ΔrH°(0 K) = 43.21 ± 1.60 kcal/molRuscic CBS-n
0.030619.1 [FFH]+ (g) → [HF]+ (g) F (g) ΔrH°(0 K) = 40.66 ± 1.72 (×1.189) kcal/molRuscic G3X
0.027619.3 [FFH]+ (g) → [HF]+ (g) F (g) ΔrH°(0 K) = 43.08 ± 2.16 kcal/molRuscic CBS-n
0.004619.7 [FFH]+ (g) → [HF]+ (g) F (g) ΔrH°(0 K) = 155.02 ± 16 (×1.477) kJ/molLi 2000, est unc
0.003619.6 [FFH]+ (g) → [HF]+ (g) F (g) ΔrH°(0 K) = 40.1 ± 6 kcal/molChan 1998, est unc
0.002478.11 HF (g) → [HF]+ (g) ΔrH°(0 K) = 370.025 ± 0.063 kcal/molFeller 2017a
0.001477.5 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.044 ± 0.003 eVWalker 1973
0.000477.4 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.039 ± 0.005 (×1.477) eVGuyon 1976a
0.000477.7 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.045 ± 0.01 eVBrundle 1970
0.000477.6 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.03 ± 0.01 (×1.646) eVBerkowitz 1971c
0.000477.2 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.06 ± 0.02 eVBieri 1980
0.000478.10 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.062 ± 0.032 eVBoese 2004
0.000477.8 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.007 ± 0.010 (×4) eVBerkowitz 1971
0.000478.8 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.052 ± 0.040 eVParthiban 2001, Ruscic W1RO
0.000478.9 HF (g) → [HF]+ (g) ΔrH°(0 K) = 16.060 ± 0.040 eVParthiban 2001
0.000480.8 [HF]+ (g) → H (g) F (g) ΔrH°(0 K) = -234.36 ± 1.50 kcal/molRuscic 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 21st 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.