Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Hydrogen bromideHBr (g)Br-27.81-35.66± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*0

Representative Geometry of HBr (g)

spin ON           spin OFF
          

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

The 20 contributors listed below account only for 61.2% of the provenance of ΔfH° of HBr (g).
A total of 227 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
7.3752.2 Br2 (cr,l) → Br2 (g) ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/molHildenbrand 1958
7.2800.1 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.40 (×2.768) kJ/molJohnson 1963, as quoted by CODATA Key Vals
7.2800.2 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.80 (×1.384) kJ/molSunner 1964, as quoted by CODATA Key Vals
6.7803.1 [HBr]+ (g) → H (g) + Br+ (g) ΔrH°(0 K) = 31394.5 ± 20 (×2.229) cm-1Haugh 1971, Norling 1935
3.5780.1 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
2.9778.1 1/2 H2 (g) + 1/2 Br2 (g) → HBr (g) ΔrH°(376.15 K) = -12.470 ± 0.170 (×1.139) kcal/molLacher 1956a, Lacher 1956
2.7771.12 HBr (g) → H (g) + Br (g) ΔrH°(0 K) = 86.47 ± 0.2 kcal/molFeller 2008
2.7772.6 HBr (g) + Cl (g) → HCl (g) + Br (g) ΔrH°(0 K) = -15.68 ± 0.2 kcal/molFeller 2008
2.7887.1 HI (g) + Br (g) → HBr (g) + I (g) ΔrH°(0 K) = -16.14 ± 0.2 kcal/molFeller 2008
2.33739.2 CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g) ΔrH°(0 K) = 11.130 ± 0.005 eVBaer 2000
2.2800.3 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
2.2803.3 [HBr]+ (g) → H (g) + Br+ (g) ΔrH°(0 K) = 31358 ± 15 (×5.187) cm-1Penno 1998, Norling 1935, est unc
2.1891.1 Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq) ΔrH°(298.15 K) = -29.355 ± 0.364 kcal/molWu 1963
2.01666.1 CH4 (g) + Br (g) → CH3 (g) + HBr (g) ΔrH°(0 K) = 5929 ± 80 cm-1Czako 2013
1.52212.2 HCO (g) + HBr (g) → H2CO (g) + Br (g) ΔrG°(385 K) = 6.79 ± 0.64 (×1.756) kJ/molBecerra 1997, Nava 1981, 3rd Law, note unc
1.23407.3 CH3Br (g) + HBr (g) → Br2 (g) + CH4 (g) ΔrG°(712.2 K) = 35.8 ± 1.6 (×1.242) kJ/molFerguson 1973, 3rd Law
1.23405.1 CH3Br (g) → [CH3]+ (g) + Br (g) ΔrH°(0 K) = 12.834 ± 0.002 (×4.088) eVSong 2001
1.03872.1 COBr2 (l) + H2O (cr,l) → CO2 (g) + 2 HBr (aq, 5000 H2O) ΔrH°(298.15 K) = -49.06 ± 0.32 kcal/molAnthoney 1970, as quoted by Pedley 1986
0.93871.1 COBr2 (l) → COBr2 (g) ΔrH°(298.15 K) = 7.40 ± 0.30 kcal/molAnthoney 1970, as quoted by Pedley 1986
0.93739.1 CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g) ΔrH°(0 K) = 11.133 ± 0.008 eVBorkar 2010

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
99.9 Bromoniumyl[HBr]+ (g)[BrH+]1097.861090.01± 0.16kJ/mol80.9114 ±
0.0010		12258-64-9*0
95.1 Hydrogen bromideHBr (aq, 2570 H2O)Br-120.55± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*952
95.0 Hydrogen bromideHBr (aq, 2000 H2O)Br-120.51± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*841
95.0 Hydrogen bromideHBr (aq, 3000 H2O)Br-120.56± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*842
95.0 BromideBr- (aq)[Br-]-120.80± 0.16kJ/mol79.90455 ±
0.00100		24959-67-9*800
95.0 Hydrogen bromideHBr (aq)Br-120.80± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*800
95.0 Hydrogen bromideHBr (aq, 1000 H2O)Br-120.41± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*839
94.9 Hydrogen bromideHBr (aq, 5000 H2O)Br-120.61± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*844
94.9 Hydrogen bromideHBr (aq, 600 H2O)Br-120.32± 0.16kJ/mol80.9119 ±
0.0010		10035-10-6*834
87.9 Ammonium bromide(NH4)Br (cr)[NH4+].[Br-]-253.56-270.14± 0.17kJ/mol97.9425 ±
0.0010		12124-97-9*510

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
0.9974081.1 Br2 (g) + CH2F2 (g) → HBr (g) + CHF2Br (g) ΔrH°(298.15 K) = -9.54 ± 0.07 kcal/molOkafo 1974, as quoted by Cox 1970
0.9613409.3 CH3Br (g) + HCl (g) → CH3Cl (g) + HBr (g) ΔrG°(449.3 K) = 10.036 ± 0.019 kJ/molBak 1948, 3rd Law
0.938784.1 HBr (g) → HBr (aq, 2570 H2O) ΔrH°(298.15 K) = -20.286 ± 0.012 kcal/molVanderzee 1963
0.8903482.1 Br2 (g) + CCl3H (g) → HBr (g) + CCl3Br (g) ΔrH°(298.15 K) = -1.41 ± 0.10 kcal/molMendenhall 1973, as quoted by Pedley 1986
0.8852824.4 CH3CO (g) + HBr (g) → CH3CHO (g) + Br (g) ΔrG°(298.15 K) = 0.199 ± 0.250 kJ/molKovacs 2005, Atkinson 1999, 3rd Law
0.8693738.1 C2H4 (g) + HBr (g) → CH3CH2Br (g) ΔrG°(546 K) = -8.340 ± 0.203 kJ/molLane 1953, 3rd Law
0.4511439.2 [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g) ΔrH°(391 K) = -1.03 ± 0.21 kcal/molDavidson 1977, 2nd Law
0.234802.2 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.7 ± 1 cm-1Wales 1996
0.234802.1 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.9 ± 1 cm-1Wales 1996
0.234802.4 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94099.75 ± 1 cm-1Irrgang 1996
0.234802.3 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.3 ± 1 cm-1Irrgang 1996a
0.1661439.1 [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g) ΔrH°(0 K) = -0.045 ± 0.015 eVFerguson 1972b
0.096808.5 [HBrH]+ (g) + HCl (g) → [HClH]+ (g) + HBr (g) ΔrH°(0 K) = 4.84 ± 1.0 kcal/molRuscic G4
0.0941439.3 [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g) ΔrG°(391 K) = 0.76 ± 0.45 (×1.022) kcal/molDavidson 1977, 3rd Law
0.092807.4 [HBrH]+ (g) + HF (g) → [HFH]+ (g) + HBr (g) ΔrH°(0 K) = 22.73 ± 1.0 kcal/molRuscic G4
0.081809.4 [HBrH]+ (g) + H2O (g) → HBr (g) + [H3O]+ (g) ΔrH°(0 K) = -25.48 ± 1.0 kcal/molRuscic G4
0.0783368.1 CI4 (g) + 4 HBr (g) → CBr4 (g) + 4 HI (g) ΔrH°(0 K) = 2.91 ± 1.3 kcal/molRuscic unpub
0.0743368.2 CI4 (g) + 4 HBr (g) → CBr4 (g) + 4 HI (g) ΔrH°(0 K) = 2.78 ± 1.1 (×1.215) kcal/molRuscic unpub
0.0733629.1 CF3H (g) + Br (g) → CF3 (g) + HBr (g) ΔrH°(298.15 K) = 18.89 ± 0.5 kcal/molSyverud 1969, Arthur 1969, Amphlett 1968
0.0713368.3 CI4 (g) + 4 HBr (g) → CBr4 (g) + 4 HI (g) ΔrH°(0 K) = 2.77 ± 1.2 (×1.139) kcal/molRuscic unpub
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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4   B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5   S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
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]
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.