Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Cyanogen bromide cation

Formula: [BrCN]+ (g)

CAS RN: 34749-77-4

ATcT ID: 34749-77-4*0

SMILES: N#C[Br+]

SMILES: [Br+]C#N

InChI: InChI=1S/CBrN/c2-1-3/q+1

InChIKey: SOTIFVQPOVWYJK-UHFFFAOYSA-N

Hills Formula: C1Br1N1+

2D Image:

Aliases: [BrCN]+; Cyanogen bromide cation; Cyanogen bromide ion (1+); Cyanic bromide cation; Cyanic bromide ion (1+); BrCN+

Relative Molecular Mass: 105.9209 ± 0.0013

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1331.3	1325.0	± 1.4	kJ/mol

3D Image of [BrCN]+ (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 87.6% of the provenance of Δ_fH° of [BrCN]+ (g).
A total of 22 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
9.5	2921.4	BrCN (g) + CH4 (g) → HCN (g) + CH3Br (g)	Δ_rH°(0 K) = -1.87 ± 1.0 kcal/mol	Ruscic G4
7.9	2921.3	BrCN (g) + CH4 (g) → HCN (g) + CH3Br (g)	Δ_rH°(0 K) = -2.27 ± 1.1 kcal/mol	Ruscic G3X
7.2	2924.1	BrCN (g) → Br (g) + CN (g)	Δ_rH°(0 K) = 3.77 ± 0.05 eV	Davis 1968
5.7	2918.4	BrCN (g) + H2 (g) → HCN (g) + HBr (g)	Δ_rH°(0 K) = -18.98 ± 1.3 kcal/mol	Ruscic G4
5.1	2925.1	BrCN (g) → Br+ (g) + CN (g)	Δ_rH°(0 K) = 15.568 ± 0.058 (×1.022) eV	Dibeler 1967b, AE corr, est unc
5.0	2926.9	BrCN (g) + HOCl (g) → ClCN (g) + HOBr (g)	Δ_rH°(0 K) = -8.3 ± 1.0 (×1.354) kcal/mol	Lee 1995c
4.9	2918.3	BrCN (g) + H2 (g) → HCN (g) + HBr (g)	Δ_rH°(0 K) = -19.05 ± 1.4 kcal/mol	Ruscic G3X
4.1	2943.2	ICN (g) → I (g) + CN (g)	Δ_rH°(0 K) = 26980 ± 200 cm-1	Costen 1999, note unc2
3.7	2915.2	BrCN (g) + H (g) → HCN (g) + Br (g)	Δ_rH°(0 K) = -36.54 ± 1.60 kcal/mol	Ruscic G4
3.7	2918.5	BrCN (g) + H2 (g) → HCN (g) + HBr (g)	Δ_rH°(0 K) = -19.89 ± 1.6 kcal/mol	Ruscic CBS-n
3.7	2942.2	ICN (g) + CH3Br (g) → BrCN (g) + CH3I (g)	Δ_rH°(0 K) = 2.43 ± 1.0 kcal/mol	Ruscic unpub
3.6	2917.4	BrCN (g) + Cl (g) → ClCN (g) + Br (g)	Δ_rH°(0 K) = -13.10 ± 1.60 kcal/mol	Ruscic G4
3.5	2916.2	BrCN (g) + F (g) → FCN (g) + Br (g)	Δ_rH°(0 K) = -32.27 ± 1.60 kcal/mol	Ruscic G4
3.2	2915.1	BrCN (g) + H (g) → HCN (g) + Br (g)	Δ_rH°(0 K) = -35.99 ± 1.72 kcal/mol	Ruscic G3X
3.1	2917.3	BrCN (g) + Cl (g) → ClCN (g) + Br (g)	Δ_rH°(0 K) = -12.46 ± 1.72 kcal/mol	Ruscic G3X
3.0	2916.1	BrCN (g) + F (g) → FCN (g) + Br (g)	Δ_rH°(0 K) = -32.30 ± 1.72 kcal/mol	Ruscic G3X
3.0	2942.3	ICN (g) + CH3Br (g) → BrCN (g) + CH3I (g)	Δ_rH°(0 K) = 2.43 ± 1.1 kcal/mol	Ruscic unpub
2.5	2942.1	ICN (g) + CH3Br (g) → BrCN (g) + CH3I (g)	Δ_rH°(0 K) = 2.40 ± 1.2 kcal/mol	Ruscic unpub
2.0	2915.3	BrCN (g) + H (g) → HCN (g) + Br (g)	Δ_rH°(0 K) = -36.66 ± 2.16 kcal/mol	Ruscic CBS-n
2.0	2917.5	BrCN (g) + Cl (g) → ClCN (g) + Br (g)	Δ_rH°(0 K) = -13.85 ± 2.16 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [BrCN]+ (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	Cyanogen bromide	BrCN (g)	186.8	180.2	± 1.4	kJ/mol	105.9214 ± 0.0013	506-68-3*0
37.6	Isocyanogen bromide	BrNC (g)	341.2	335.5	± 3.5	kJ/mol	105.9214 ± 0.0013	65997-98-0*0
31.6	Cyanogen bromide anion	[BrCN]- (g)	57.9	54.3	± 3.8	kJ/mol	105.9220 ± 0.0013	54092-05-6*0
30.5	Cyanogen iodide	ICN (g)	222.5	222.0	± 1.7	kJ/mol	152.92191 ± 0.00080	506-78-5*0
30.4	Cyanogen iodide cation	[ICN]+ (g)	1271.3	1271.2	± 1.7	kJ/mol	152.92136 ± 0.00080	34749-78-5*0
27.6	Isocyanogen bromide anion	[BrNC]- (g)	105.1	101.9	± 4.6	kJ/mol	105.9220 ± 0.0013	238754-53-50
21.9	Isocyanogen bromide cation	[BrNC]+ (g)	1470.0	1464.3	± 5.9	kJ/mol	105.9209 ± 0.0013	238754-53-5*0
10.1	Isocyanogen iodide	INC (g)	341.7	341.9	± 4.9	kJ/mol	152.92191 ± 0.00080	66004-32-8*0
6.1	Bromomethane	CH3Br (g)	-20.45	-35.85	± 0.19	kJ/mol	94.9385 ± 0.0013	74-83-9*0
6.1	Cyanic fluoride	FCN (g)	8.49	8.82	± 0.74	kJ/mol	45.01584 ± 0.00080	1495-50-7*0

Most Influential reactions involving [BrCN]+ (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
0.989	2911.1	BrCN (g) → [BrCN]+ (g)	Δ_rH°(0 K) = 95675.5 ± 4.0 cm-1	Li 2010b, note unc2
0.009	2911.2	BrCN (g) → [BrCN]+ (g)	Δ_rH°(0 K) = 11.862 ± 0.005 eV	Eland 1996
0.000	2911.5	BrCN (g) → [BrCN]+ (g)	Δ_rH°(0 K) = 11.85 ± 0.02 eV	Heilbronner 1970
0.000	2911.3	BrCN (g) → [BrCN]+ (g)	Δ_rH°(0 K) = 11.84 ± 0.01 (×2.229) eV	Dibeler 1967b
0.000	2911.4	BrCN (g) → [BrCN]+ (g)	Δ_rH°(0 K) = 11.88 ± 0.05 eV	Lake 1970, est unc
0.000	2911.9	BrCN (g) → [BrCN]+ (g)	Δ_rH°(0 K) = 11.835 ± 0.073 eV	Ruscic G4
0.000	2911.8	BrCN (g) → [BrCN]+ (g)	Δ_rH°(0 K) = 11.854 ± 0.093 eV	Ruscic G3X
0.000	2911.10	BrCN (g) → [BrCN]+ (g)	Δ_rH°(0 K) = 11.859 ± 0.099 eV	Ruscic CBS-n

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.