Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Sulfur tetraoxide

Formula: OS(O)(O)O (g, singlet C3v ?)

CAS RN: 12772-98-4

ATcT ID: 12772-98-4*23

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
-155.5	-164.3	± 4.0	kJ/mol

3D Image of OS(O)(O)O (g, singlet C3v ?)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of OS(O)(O)O (g, singlet C3v ?)

The 15 contributors listed below account for 90.0% of the provenance of Δ_fH° of OS(O)(O)O (g, singlet C3v ?).

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
27.0	9478.4	OS(O)(O)O (g, singlet Td) → OS(O)(O)O (g, singlet C3v ?)	Δ_rH°(0 K) = 514 ± 300 cm-1	Ruscic W1RO
19.8	9478.3	OS(O)(O)O (g, singlet Td) → OS(O)(O)O (g, singlet C3v ?)	Δ_rH°(0 K) = 925 ± 350 cm-1	Ruscic CBS-n
15.7	9475.3	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
9.0	9475.4	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 8169 ± 300 (×1.576) cm-1	Ruscic W1RO
5.9	9477.4	OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 3646 ± 420 cm-1	Ruscic W1RO
3.3	9477.3	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
1.2	9475.2	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 6561 ± 310 (×4.088) cm-1	Ruscic G4
1.1	9459.4	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
1.1	9477.2	OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 2520 ± 450 (×2.134) cm-1	Ruscic G4
1.0	9459.1	OS(OO)O (g, singlet C2v) + OSO (g) → 2 OS(O)O (g)	Δ_rH°(0 K) = -53.89 ± 0.90 kcal/mol	Ruscic G3X
1.0	9477.1	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
0.8	9476.4	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 1978 ± 300 cm-1	Ruscic W1RO
0.8	9459.3	OS(OO)O (g, singlet C2v) + OSO (g) → 2 OS(O)O (g)	Δ_rH°(0 K) = -54.43 ± 1.00 kcal/mol	Ruscic CBS-n
0.8	9475.1	OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td)	Δ_rH°(0 K) = 6272 ± 315 (×4.967) cm-1	Ruscic G3X
0.8	9476.2	OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td)	Δ_rH°(0 K) = 1825 ± 310 cm-1	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of OS(O)(O)O (g, singlet C3v ?)

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
72.8	Sulfur tetraoxide	OS(O)(O)O (g, singlet Td)	-163.7	-169.5	± 2.9	kJ/mol	96.0636 ± 0.0061	12772-98-4*22
72.8	Sulfur tetraoxide	OS(O)(O)O (g, singlet)	-163.7	-169.4	± 2.9	kJ/mol	96.0636 ± 0.0061	12772-98-4*2
35.2	Sulfur tetraoxide	OS(O)(O)O (g, triplet Td)	-205.1	-211.3	± 2.6	kJ/mol	96.0636 ± 0.0061	12772-98-4*12
29.3	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
29.3	3,3-Dioxidedioxathiirane	OS(OO)O (g)	-257.1	-265.2	± 1.4	kJ/mol	96.0636 ± 0.0061	1177730-84-5*0
28.0	Sulfur tetraoxide	OS(O)(O)O (g, triplet)	-228.2	-235.0	± 2.0	kJ/mol	96.0636 ± 0.0061	12772-98-4*1
28.0	Sulfur tetraoxide	OS(O)(O)O (g)	-228.2	-235.0	± 2.0	kJ/mol	96.0636 ± 0.0061	12772-98-4*0
28.0	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
14.3	Dioxoperoxysulfane	(O2S)(OO) (g, triplet C1)	-296.1	-296.1	± 2.0	kJ/mol	96.0636 ± 0.0061	103613-08-721
13.3	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, singlet C3v ?)

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
0.576	9478.4	OS(O)(O)O (g, singlet Td) → OS(O)(O)O (g, singlet C3v ?)	Δ_rH°(0 K) = 514 ± 300 cm-1	Ruscic W1RO
0.423	9478.3	OS(O)(O)O (g, singlet Td) → OS(O)(O)O (g, singlet C3v ?)	Δ_rH°(0 K) = 925 ± 350 cm-1	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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
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]
7		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 [6] and Ruscic and Bross[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.