Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

Dibromovinylidene

Formula: CCBr2 (g)

CAS RN: 261771-36-2

ATcT ID: 261771-36-2*0

SMILES: [C]=C(Br)Br

InChI: InChI=1S/C2Br2/c1-2(3)4

InChIKey: ULKKSADXJNMILG-UHFFFAOYSA-N

Hills Formula: C2Br2

2D Image:

Aliases: CCBr2; Dibromovinylidene; Dibromoethenylidene; 2,2-Dibromoethenyl; Perbromovinylidene; Br2CC

Relative Molecular Mass: 183.8294 ± 0.0026

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
510.6	499.5	± 4.1	kJ/mol

3D Image of CCBr2 (g)

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Top contributors to the provenance of Δ_fH° of CCBr2 (g)

The 7 contributors listed below account for 91.0% of the provenance of Δ_fH° of CCBr2 (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
27.7	6468.2	CCBr2 (g) → BrCCBr (g)	Δ_rH°(0 K) = -42.81 ± 1.3 kcal/mol	Ruscic G4
23.9	6468.1	CCBr2 (g) → BrCCBr (g)	Δ_rH°(0 K) = -42.13 ± 1.4 kcal/mol	Ruscic G3X
18.3	6468.3	CCBr2 (g) → BrCCBr (g)	Δ_rH°(0 K) = -42.27 ± 1.6 kcal/mol	Ruscic CBS-n
8.1	6466.2	HCCH (g) + 2 CH3Br (g) → BrCCBr (g) + 2 CH4 (g)	Δ_rH°(0 K) = 2.34 ± 1.0 kcal/mol	Ruscic G4
6.6	6466.1	HCCH (g) + 2 CH3Br (g) → BrCCBr (g) + 2 CH4 (g)	Δ_rH°(0 K) = 3.37 ± 1.1 kcal/mol	Ruscic G3X
3.3	6465.4	BrCCBr (g) → 2 C (g) + 2 Br (g)	Δ_rH°(0 K) = 316.87 ± 1.60 kcal/mol	Ruscic G4
2.8	6465.3	BrCCBr (g) → 2 C (g) + 2 Br (g)	Δ_rH°(0 K) = 317.79 ± 1.72 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CCBr2 (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
54.7	1,2-Dibromoacetylene	BrCCBr (g)	333.0	322.1	± 2.3	kJ/mol	183.8294 ± 0.0026	624-61-3*0
38.4	Bromoacetylene	HCCBr (g)	282.0	275.5	± 1.6	kJ/mol	104.9333 ± 0.0019	593-61-3*0
16.2	Bromovinylidene	CCHBr (g)	466.4	460.4	± 3.8	kJ/mol	104.9333 ± 0.0019	161957-27-3*0
7.6	Bromomethane	CH3Br (g)	-20.52	-35.92	± 0.20	kJ/mol	94.9385 ± 0.0013	74-83-9*0
7.4	Bromomethane cation	[CH3Br]+ (g)	996.60	981.68	± 0.21	kJ/mol	94.9380 ± 0.0013	12538-70-4*0
7.3	Bromomethane	CH3Br (l)	-56.24	-59.25	± 0.21	kJ/mol	94.9385 ± 0.0013	74-83-9*590
6.1	Chloromethane	CH3Cl (g)	-74.71	-82.64	± 0.18	kJ/mol	50.4872 ± 0.0012	74-87-3*0
6.0	Chloromethane cation	[CH3Cl]+ (g)	1014.57	1007.80	± 0.18	kJ/mol	50.4867 ± 0.0012	12538-71-5*0
6.0	Chloromethane	CH3Cl (l)	-106.50	-102.54	± 0.19	kJ/mol	50.4872 ± 0.0012	74-87-3*590
3.6	Hydrogen bromide	HBr (g)	-27.51	-35.36	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*0

Most Influential reactions involving CCBr2 (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
0.396	6468.2	CCBr2 (g) → BrCCBr (g)	Δ_rH°(0 K) = -42.81 ± 1.3 kcal/mol	Ruscic G4
0.341	6468.1	CCBr2 (g) → BrCCBr (g)	Δ_rH°(0 K) = -42.13 ± 1.4 kcal/mol	Ruscic G3X
0.261	6468.3	CCBr2 (g) → BrCCBr (g)	Δ_rH°(0 K) = -42.27 ± 1.6 kcal/mol	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. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4		T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton, Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
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.