Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[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:

[BrH+]
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
1098.161090.31± 0.12kJ/mol

3D Image of [HBr]+ (g)

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

The 20 contributors listed below account only for 68.8% of the provenance of ΔfH° of [HBr]+ (g).
A total of 124 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
19.59631.1 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) ΔrH°(298.15 K) = -55.47 ± 0.11 kcal/molJohnson 1963
14.91209.1 [HBr]+ (g) → H (g) Br+ (g) ΔrH°(0 K) = 31394.5 ± 20 cm-1Haugh 1971, Norling 1935
12.01108.2 Br2 (cr,l) → Br2 (g) ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/molHildenbrand 1958
2.91209.3 [HBr]+ (g) → H (g) Br+ (g) ΔrH°(0 K) = 31358 ± 15 (×3.018) cm-1Penno 1998, Norling 1935, est unc
1.71138.1 HBr (g) → HBr (aq, 2570 H2O) ΔrH°(298.15 K) = -20.286 ± 0.012 kcal/molVanderzee 1963
1.61135.1 1/2 H2 (g) + 1/2 Br2 (cr,l) → HBr (aq) ΔrG°(298.15 K) = -102.81 ± 0.80 kJ/molJones 1934, as quoted by CODATA Key Vals
1.41199.1 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.40 (×4.269) kJ/molJohnson 1963, as quoted by CODATA Key Vals
1.41199.2 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.80 (×2.134) kJ/molSunner 1964, as quoted by CODATA Key Vals
1.46252.1 CH3Br (g) → [CH3]+ (g) Br (g) ΔrH°(0 K) = 12.834 ± 0.002 (×2.828) eVSong 2001
1.23106.2 HCO (g) HBr (g) → CH2O (g) Br (g) ΔrG°(385 K) = 6.79 ± 0.64 (×1.297) kJ/molBecerra 1997, Nava 1981, 3rd Law, note unc
1.21126.12 HBr (g) → H (g) Br (g) ΔrH°(0 K) = 86.47 ± 0.2 kcal/molFeller 2008
1.21127.6 HBr (g) Cl (g) → HCl (g) Br (g) ΔrH°(0 K) = -15.68 ± 0.2 kcal/molFeller 2008
1.21300.1 HI (g) Br (g) → HBr (g) I (g) ΔrH°(0 K) = -16.14 ± 0.2 kcal/molFeller 2008
1.01199.3 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.55 ± 2.00 kJ/molThomsen 1882, as quoted by CODATA Key Vals
1.01356.1 Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq) ΔrH°(298.15 K) = -29.355 ± 0.364 kcal/molWu 1963
0.96583.1 CH3CH2Br (g) → [CH3CH2]+ (g) Br (g) ΔrH°(0 K) = 11.130 ± 0.005 eVBaer 2000
0.96254.3 CH3Br (g) HBr (g) → Br2 (g) CH4 (g) ΔrG°(712.2 K) = 35.8 ± 1.6 kJ/molFerguson 1973, 3rd Law
0.92402.1 CH4 (g) Br (g) → CH3 (g) HBr (g) ΔrH°(0 K) = 5929 ± 80 cm-1Czako 2013
0.82049.2 [ON(O)O]- (g) HBr (g) → Br- (g) HON(O)O (g) ΔrH°(391 K) = -1.03 ± 0.21 kcal/molDavidson 1977, 2nd Law
0.84351.4 CH3CO (g) HBr (g) → CH3CHO (g) Br (g) ΔrG°(298.15 K) = 0.199 ± 0.250 kJ/molKovacs 2005, Atkinson 1999, 3rd Law

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
99.8 Hydrogen bromideHBr (g)Br-27.52-35.36± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*0
90.9 Hydrogen bromideHBr (aq, 2570 H2O)Br-120.24± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*952
90.8 Hydrogen bromideHBr (aq, 3000 H2O)Br-120.26± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*842
90.7 Hydrogen bromideHBr (aq, 100000 H2O)Br-120.44± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*861
90.7 Hydrogen bromideHBr (aq, 150 H2O)Br-119.67± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*829
90.7 Hydrogen bromideHBr (aq, 5 H2O)Br-110.69± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*809
90.7 Hydrogen bromideHBr (aq, 7000 H2O)Br-120.34± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*846
90.7 Hydrogen bromideHBr (aq, 5000 H2O)Br-120.31± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*844
90.7 Hydrogen bromideHBr (aq, 600 H2O)Br-120.01± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*834
90.7 Hydrogen bromideHBr (aq, 20 H2O)Br-118.02± 0.12kJ/mol80.9119 ±
0.0010
10035-10-6*818

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
0.2341208.3 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.3 ± 1 cm-1Irrgang 1996a
0.2341208.4 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94099.75 ± 1 cm-1Irrgang 1996
0.2341208.2 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.7 ± 1 cm-1Wales 1996
0.2341208.1 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.9 ± 1 cm-1Wales 1996
0.1951209.1 [HBr]+ (g) → H (g) Br+ (g) ΔrH°(0 K) = 31394.5 ± 20 cm-1Haugh 1971, Norling 1935
0.0581208.5 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94100.48 ± 2 cm-1Irrgang 1996, Norling 1935, Mank 1995
0.0381209.3 [HBr]+ (g) → H (g) Br+ (g) ΔrH°(0 K) = 31358 ± 15 (×3.018) cm-1Penno 1998, Norling 1935, est unc
0.0031208.10 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.666 ± 0.001 eVMunakata 1987
0.0001208.9 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.673 ± 0.002 (×3.152) eVYencha 1998
0.0001208.7 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.67 ± 0.01 eVLempka 1968
0.0001208.6 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.66 ± 0.02 eVTiedemann 1979
0.0001208.8 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.645 ± 0.005 (×4.362) eVDelwiche 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 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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument,
Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide
J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.