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].

Sulfur tetraoxide

Formula: OS(O)(O)O (g, triplet Td)

CAS RN: 12772-98-4

ATcT ID: 12772-98-4*12

SMILES: [O]S(=O)(=O)[O]

InChI: InChI=1S/O4S/c1-5(2,3)4

InChIKey: DRQBAJRMFBIZMF-UHFFFAOYSA-N

Hills Formula: O4S1

2D Image:

Aliases: OS(O)(O)O; Sulfur tetraoxide; Sulfur peroxide; Sulfur tetroxide; SO4; 2082745-60-4

Relative Molecular Mass: 96.0636 ± 0.0061

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-205.2	-211.3	± 2.6	kJ/mol

3D Image of OS(O)(O)O (g, triplet Td)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of OS(O)(O)O (g, triplet Td)

The 20 contributors listed below account only for 82.4% of the provenance of Δ_fH° of OS(O)(O)O (g, triplet Td).
A total of 27 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
9.9	9927.4	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 1978 ± 300 cm-1	Ruscic W1RO
9.2	9927.2	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 1825 ± 310 cm-1	Ruscic G4
8.9	9927.1	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 1674 ± 315 cm-1	Ruscic G3X
7.2	9927.3	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 2165 ± 350 cm-1	Ruscic CBS-n
4.8	9928.4	OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 3646 ± 420 cm-1	Ruscic W1RO
4.8	9930.4	OS(O)(O)O (g, triplet D2d) → OSO (g) + O2 (g, triplet)	Δ_rH°(0 K) = -15.84 ± 1.50 kcal/mol	Ruscic W1RO
4.5	9926.3	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 7927 ± 350 (×1.022) cm-1	Ruscic CBS-n
4.2	9930.2	OS(O)(O)O (g, triplet D2d) → OSO (g) + O2 (g, triplet)	Δ_rH°(0 K) = -15.19 ± 1.60 kcal/mol	Ruscic G4
3.6	9930.1	OS(O)(O)O (g, triplet D2d) → OSO (g) + O2 (g, triplet)	Δ_rH°(0 K) = -15.87 ± 1.72 kcal/mol	Ruscic G3X
3.1	9925.4	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, triplet D2d)	Δ_rH°(0 K) = 2546 ± 420 cm-1	Ruscic W1RO
2.7	9925.2	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, triplet D2d)	Δ_rH°(0 K) = 2216 ± 450 cm-1	Ruscic G4
2.7	9928.3	OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 3414 ± 560 cm-1	Ruscic CBS-n
2.5	9926.4	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 8169 ± 300 (×1.61) cm-1	Ruscic W1RO
2.3	9930.3	OS(O)(O)O (g, triplet D2d) → OSO (g) + O2 (g, triplet)	Δ_rH°(0 K) = -16.66 ± 2.16 kcal/mol	Ruscic CBS-n
2.3	9925.1	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, triplet D2d)	Δ_rH°(0 K) = 2155 ± 490 cm-1	Ruscic G3X
2.2	9941.4	(O2S)(OO) (g, triplet C1) → OS(O)(O)O (g, triplet D2d)	Δ_rH°(0 K) = 16.27 ± 1.2 kcal/mol	Ruscic W1RO
1.8	9941.2	(O2S)(OO) (g, triplet C1) → OS(O)(O)O (g, triplet D2d)	Δ_rH°(0 K) = 15.11 ± 1.3 kcal/mol	Ruscic G4
1.7	9925.3	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, triplet D2d)	Δ_rH°(0 K) = 2348 ± 560 cm-1	Ruscic CBS-n
1.7	9910.4	OS(OO)O (g, singlet C2v) + OSO (g) → 2 OS(O)O (g)	Δ_rH°(0 K) = -54.57 ± 0.85 kcal/mol	Ruscic W1RO
1.6	9941.1	(O2S)(OO) (g, triplet C1) → OS(O)(O)O (g, triplet D2d)	Δ_rH°(0 K) = 16.73 ± 1.4 kcal/mol	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of OS(O)(O)O (g, triplet Td)

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
70.6	Sulfur tetraoxide	OS(O)(O)O (g, triplet D2d)	-228.2	-235.1	± 2.0	kJ/mol	96.0636 ± 0.0061	12772-98-4*11
70.6	Sulfur tetraoxide	OS(O)(O)O (g)	-228.2	-235.1	± 2.0	kJ/mol	96.0636 ± 0.0061	12772-98-4*0
70.6	Sulfur tetraoxide	OS(O)(O)O (g, triplet)	-228.2	-235.1	± 2.0	kJ/mol	96.0636 ± 0.0061	12772-98-4*1
48.5	Sulfur tetraoxide	OS(O)(O)O (g, singlet Td)	-163.8	-169.6	± 2.9	kJ/mol	96.0636 ± 0.0061	12772-98-4*22
48.5	Sulfur tetraoxide	OS(O)(O)O (g, singlet)	-163.8	-169.5	± 2.9	kJ/mol	96.0636 ± 0.0061	12772-98-4*2
35.3	Sulfur tetraoxide	OS(O)(O)O (g, singlet C3v ?)	-155.5	-164.4	± 4.0	kJ/mol	96.0636 ± 0.0061	12772-98-4*23
35.2	3,3-Dioxidedioxathiirane	OS(OO)O (g, singlet C2v)	-257.1	-265.2	± 1.4	kJ/mol	96.0636 ± 0.0061	1177730-84-5*2
35.2	3,3-Dioxidedioxathiirane	OS(OO)O (g)	-257.1	-265.2	± 1.4	kJ/mol	96.0636 ± 0.0061	1177730-84-5*0
31.7	Dioxoperoxysulfane	(O2S)(OO) (g, triplet C1)	-296.1	-296.1	± 2.0	kJ/mol	96.0636 ± 0.0061	103613-08-721
21.9	Dioxoperoxysulfane	(O2S)(OO) (g, singlet C1)	-176.7	-177.7	± 2.1	kJ/mol	96.0636 ± 0.0061	103613-08-711

Most Influential reactions involving OS(O)(O)O (g, triplet Td)

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
0.303	9928.4	OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 3646 ± 420 cm-1	Ruscic W1RO
0.247	9927.4	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 1978 ± 300 cm-1	Ruscic W1RO
0.231	9927.2	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 1825 ± 310 cm-1	Ruscic G4
0.224	9927.1	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 1674 ± 315 cm-1	Ruscic G3X
0.181	9927.3	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 2165 ± 350 cm-1	Ruscic CBS-n
0.170	9928.3	OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 3414 ± 560 cm-1	Ruscic CBS-n
0.060	9928.2	OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 2520 ± 450 (×2.089) cm-1	Ruscic G4
0.051	9928.1	OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 2443 ± 490 (×2.089) cm-1	Ruscic G3X

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.