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

This version of ATcT results was generated from an expansion of version 1.122 [4][5] to include the best possible isomerization of HCN and HNC [6].

Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Tetrabromomethane	CBr4 (g)	131.5	101.9	± 1.1	kJ/mol	331.6267 ± 0.0041	558-13-4*0
Bromotrichloromethane	CCl3Br (g)	-33.82	-42.97	± 0.71	kJ/mol	198.2728 ± 0.0030	75-62-7*0
Dichlorodibromomethane	CCl2Br2 (g)	19.6	3.9	± 1.5	kJ/mol	242.7241 ± 0.0028	594-18-3*0
Chlorotribromomethane	CBr3Cl (g)	76.0	53.1	± 1.6	kJ/mol	287.1754 ± 0.0032	594-15-0*0

Reaction Enthalpy

CBr4 (g) + CCl3Br (g) → CCl2Br2 (g) + CBr3Cl (g)
CBr4 (g) + CCl3Br (g) → CCl2Br2 (g) + CBr3Cl (g)

→

Note: The listed uncertainity of the reaction enthalpy is computed using the full covariance matrix.

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. 1.122b 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		T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton, On the HCN – HNC Energy Difference. J. Phys. Chem. A 119, 10929-10934 (2015) [DOI: 10.1021/acs.jpca.5b08406]
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]

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 [7]).
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.