Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Bifluoride

Formula: [FHF]- (g)

CAS RN: 18130-74-0

ATcT ID: 18130-74-0*0

SMILES: F[H][F-]

InChI: InChI=1S/F2H/c1-3-2/q-1

InChIKey: LJRMFMQHZAVYNS-UHFFFAOYSA-N

SMILES: [F].[F].[H-]

InChI: InChI=1S/2F.H/q;;-1

InChIKey: MBHQYSTZWUQNPY-UHFFFAOYSA-N

Hills Formula: F2H1-

2D Image:

Aliases: Bifluoride; Bifluoride anion; Bifluoride ion (1-); Hydrogen bifluoride ion; Hydrogen difluoride anion; Hydrogen difluoride ion (1-); [FHF]-; FHF-

Relative Molecular Mass: 39.005295 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-705.22	-709.07	± 0.35	kJ/mol

3D Image of [FHF]- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [FHF]- (g)

The 1 contributors listed below account for 92.7% of the provenance of Δ_fH° of [FHF]- (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
92.7	612.8	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 15176 ± 30 cm-1	Stein 2013, Sebald 2013a, note unc2

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [FHF]- (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
9.1	Hydrogen fluoride	HF (g)	-272.679	-272.726	± 0.018	kJ/mol	20.006343 ± 0.000070	7664-39-3*0
9.1	Fluoride	F- (g)	-250.911	-249.126	± 0.017	kJ/mol	18.99895178 ± 0.00000050	16984-48-8*0
9.1	Fluorine atom	F (g)	77.254	79.360	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*0
9.1	Fluorine atom	F (g, 2P3/2)	77.254	79.039	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*1
9.1	Fluorine atom	F (g, 2P1/2)	82.088	83.873	± 0.017	kJ/mol	18.99840320 ± 0.00000050	14762-94-8*2
8.7	Fluorine atom cation	F+ (g)	1758.301	1760.600	± 0.017	kJ/mol	18.99785462 ± 0.00000050	14701-13-4*0
7.7	Bifluoride	[FFH]- (g, triplet)	-68.0	-67.6	± 1.6	kJ/mol	39.005295 ± 0.000070	18130-74-01
7.6	Fluoroniumyl ion	[HF]+ (g)	1275.556	1275.788	± 0.022	kJ/mol	20.005795 ± 0.000070	12381-92-9*0
7.3	Hydrogen difluoride	(F)(HF) (g, perp)	-187.4	-187.1	± 1.6	kJ/mol	39.004746 ± 0.000070	12528-21-1*2
7.0	Fluorine atom dication	[F]+2 (g)	5132.472	5134.257	± 0.021	kJ/mol	18.99730604 ± 0.00000050	14701-07-6*0

Most Influential reactions involving [FHF]- (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
0.935	612.8	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 15176 ± 30 cm-1	Stein 2013, Sebald 2013a, note unc2
0.160	611.4	[FHF]- (g) → (F)(HF) (g, perp)	Δ_rH°(0 K) = 5.349 ± 0.040 eV	Ruscic W1RO
0.100	633.4	[FFH]- (g, triplet) → [FHF]- (g)	Δ_rH°(0 K) = -151.23 ± 1.2 kcal/mol	Ruscic W1RO
0.085	633.3	[FFH]- (g, triplet) → [FHF]- (g)	Δ_rH°(0 K) = -152.44 ± 1.3 kcal/mol	Ruscic CBS-n
0.073	633.1	[FFH]- (g, triplet) → [FHF]- (g)	Δ_rH°(0 K) = -153.48 ± 1.4 kcal/mol	Ruscic G3X
0.071	633.2	[FFH]- (g, triplet) → [FHF]- (g)	Δ_rH°(0 K) = -153.71 ± 1.3 (×1.091) kcal/mol	Ruscic G4
0.060	610.7	[FHF]- (g) → (F)(HF) (g, lin)	Δ_rH°(0 K) = 5.285 ± 0.050 eV	Ruscic W1RO
0.044	611.2	[FHF]- (g) → (F)(HF) (g, perp)	Δ_rH°(0 K) = 5.442 ± 0.073 (×1.044) eV	Ruscic G4
0.040	610.4	[FHF]- (g) → (F)(HF) (g, lin)	Δ_rH°(0 K) = 5.281 ± 0.061 eV	Ruscic G4
0.029	611.1	[FHF]- (g) → (F)(HF) (g, perp)	Δ_rH°(0 K) = 5.403 ± 0.093 eV	Ruscic G3X
0.026	611.3	[FHF]- (g) → (F)(HF) (g, perp)	Δ_rH°(0 K) = 5.386 ± 0.099 eV	Ruscic CBS-n
0.020	610.3	[FHF]- (g) → (F)(HF) (g, lin)	Δ_rH°(0 K) = 5.245 ± 0.085 eV	Ruscic G3X
0.019	612.7	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 43.3 ± 0.6 kcal/mol	Hirata 2008, note unc2
0.018	610.6	[FHF]- (g) → (F)(HF) (g, lin)	Δ_rH°(0 K) = 5.310 ± 0.090 eV	Ruscic CBS-n
0.017	610.5	[FHF]- (g) → (F)(HF) (g, lin)	Δ_rH°(0 K) = 5.273 ± 0.092 eV	Ruscic CBS-n
0.003	612.6	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 43.38 ± 1.50 kcal/mol	Ruscic W1RO
0.002	612.3	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 42.60 ± 1.60 kcal/mol	Ruscic G4
0.002	612.1	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 44.4 ± 1.6 kcal/mol	Wenthold 1995
0.002	612.5	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 44.45 ± 1.60 kcal/mol	Ruscic CBS-n
0.002	612.2	[FHF]- (g) → HF (g) + F- (g)	Δ_rH°(0 K) = 43.78 ± 1.72 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.