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].

Bromoniumyl

Formula: [HBr]+ (g)

CAS RN: 12258-64-9

ATcT ID: 12258-64-9*0

SMILES: [BrH+]

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

InChIKey: YYUQVXFMQZCTJR-UHFFFAOYSA-N

Hills Formula: Br1H1+

2D Image:

Aliases: [HBr]+; Bromoniumyl; Bromoniumyl ion; Bromoniumyl cation; Bromoniumyl ion (1+); Hydrogen bromide cation; Hydrogen bromide ion (1+); Hydrogen monobromide cation; Hydrogen monobromide ion (1+); Hydrobromic acid cation; Hydrobromic acid ion (1+); Bromhydric acid cation; Bromhydric acid ion (1+); Bromohydric acid cation; Bromohydric acid ion (1+); Bromohydrogen cation; Bromohydrogen ion (1+); Bromic acid cation; Bromic acid ion (1+); Bromine hydride cation; Bromine hydride ion (1+); Bromine monohydride cation; Bromine monohydride ion (1+); HBr+

Relative Molecular Mass: 80.9114 ± 0.0010

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1097.83	1089.98	± 0.13	kJ/mol

3D Image of [HBr]+ (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 60.9% of the provenance of Δ_fH° of [HBr]+ (g).
A total of 197 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
11.0	1095.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
6.5	1196.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 (×1.795) cm-1	Haugh 1971, Norling 1935
6.1	5947.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 eV	Song 2001
5.7	1186.1	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.40 (×2.538) kJ/mol	Johnson 1963, as quoted by CODATA Key Vals
5.7	1186.2	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.80 (×1.269) kJ/mol	Sunner 1964, as quoted by CODATA Key Vals
3.7	8938.1	S(O)(OH)2 (aq, 2500 H2O) + Br2 (cr,l) + H2O (cr,l) → OS(O)(OH)2 (aq, 2500 H2O) + 2 HBr (aq, 1250 H2O)	Δ_rH°(298.15 K) = -55.47 ± 0.11 (×2.768) kcal/mol	Johnson 1963
2.3	1122.1	1/2 H2 (g) + 1/2 Br2 (cr,l) → HBr (aq)	Δ_rG°(298.15 K) = -102.81 ± 0.80 kJ/mol	Jones 1934, as quoted by CODATA Key Vals
2.2	5940.6	4 CH3Cl (g) → CCl4 (g) + 3 CH4 (g)	Δ_rH°(0 K) = 2.52 ± 0.30 kcal/mol	Karton 2017
2.0	1120.1	1/2 H2 (g) + 1/2 Br2 (g) → HBr (g)	Δ_rH°(376.15 K) = -12.470 ± 0.170 (×1.091) kcal/mol	Lacher 1956a, Lacher 1956
1.7	1113.12	HBr (g) → H (g) + Br (g)	Δ_rH°(0 K) = 86.47 ± 0.2 kcal/mol	Feller 2008
1.7	1114.6	HBr (g) + Cl (g) → HCl (g) + Br (g)	Δ_rH°(0 K) = -15.68 ± 0.2 kcal/mol	Feller 2008
1.7	1284.1	HI (g) + Br (g) → HBr (g) + I (g)	Δ_rH°(0 K) = -16.14 ± 0.2 kcal/mol	Feller 2008
1.5	1196.3	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31358 ± 15 (×4.861) cm-1	Penno 1998, Norling 1935, est unc
1.4	1186.3	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.55 ± 2.00 kJ/mol	Thomsen 1882, as quoted by CODATA Key Vals
1.4	1340.1	Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq)	Δ_rH°(298.15 K) = -29.355 ± 0.364 kcal/mol	Wu 1963
1.3	6277.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000
1.3	2305.1	CH4 (g) + Br (g) → CH3 (g) + HBr (g)	Δ_rH°(0 K) = 5929 ± 80 cm-1	Czako 2013
1.1	2020.2	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rH°(391 K) = -1.03 ± 0.21 kcal/mol	Davidson 1977, 2nd Law
1.0	4136.4	CH3CO (g) + HBr (g) → CH3CHO (g) + Br (g)	Δ_rG°(298.15 K) = 0.199 ± 0.250 kJ/mol	Kovacs 2005, Atkinson 1999, 3rd Law
0.9	3009.2	HCO (g) + HBr (g) → CH2O (g) + Br (g)	Δ_rG°(385 K) = 6.79 ± 0.64 (×1.795) kJ/mol	Becerra 1997, Nava 1981, 3rd Law, note unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HBr]+ (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
99.9	Hydrogen bromide	HBr (g)	-27.85	-35.69	± 0.13	kJ/mol	80.9119 ± 0.0010	10035-10-6*0
93.0	Hydrogen bromide	HBr (aq, 2570 H2O)		-120.58	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*952
92.9	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.60	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
92.9	Hydrogen bromide	HBr (aq, 30 H2O)		-118.93	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*820
92.9	Hydrogen bromide	HBr (aq, 4000 H2O)		-120.63	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*843
92.9	Hydrogen bromide	HBr (aq, 900 H2O)		-120.43	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*838
92.9	Hydrogen bromide	HBr (aq, 2000 H2O)		-120.55	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*841
92.9	Hydrogen bromide	HBr (aq, 5000 H2O)		-120.65	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
92.9	Hydrogen bromide	HBr (aq, 600 H2O)		-120.35	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
92.9	Hydrogen bromide	HBr (aq, 40 H2O)		-119.25	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*821

Most Influential reactions involving [HBr]+ (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
0.234	1195.4	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94099.75 ± 1 cm-1	Irrgang 1996
0.234	1195.3	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94098.3 ± 1 cm-1	Irrgang 1996a
0.234	1195.1	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94098.9 ± 1 cm-1	Wales 1996
0.234	1195.2	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94098.7 ± 1 cm-1	Wales 1996
0.080	1196.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 (×1.795) cm-1	Haugh 1971, Norling 1935
0.058	1195.5	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94100.48 ± 2 cm-1	Irrgang 1996, Norling 1935, Mank 1995
0.019	1196.3	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31358 ± 15 (×4.861) cm-1	Penno 1998, Norling 1935, est unc
0.003	1195.10	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 11.666 ± 0.001 eV	Munakata 1987
0.000	1195.9	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 11.673 ± 0.002 (×3.152) eV	Yencha 1998
0.000	1195.7	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 11.67 ± 0.01 eV	Lempka 1968
0.000	1195.6	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 11.66 ± 0.02 eV	Tiedemann 1979
0.000	1195.8	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 11.645 ± 0.005 (×4.362) eV	Delwiche 1973

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.