Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Sulfur tetraoxide

Formula: OS(O)(O)O (g, singlet Td)
CAS RN: 12772-98-4
ATcT ID: 12772-98-4*22
SMILES: [O]S(=O)(=O)[O]
InChI: InChI=1S/O4S/c1-5(2,3)4
InChIKey: DRQBAJRMFBIZMF-UHFFFAOYSA-N
Hills Formula: O4S1

2D Image:

[O]S(=O)(=O)[O]
Aliases: OS(O)(O)O; Sulfur tetraoxide; Sulfur peroxide; Sulfur tetroxide; SO4; 2082745-60-4
Relative Molecular Mass: 96.0636 ± 0.0061

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-163.6-169.5± 2.9kJ/mol

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

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of OS(O)(O)O (g, singlet Td)

The 20 contributors listed below account only for 89.7% of the provenance of ΔfH° of OS(O)(O)O (g, singlet Td).
A total of 21 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
30.49740.3 OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 7927 ± 350 cm-1Ruscic CBS-n
16.79740.4 OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 8169 ± 300 (×1.576) cm-1Ruscic W1RO
11.09742.4 OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 3646 ± 420 cm-1Ruscic W1RO
6.29742.3 OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 3414 ± 560 cm-1Ruscic CBS-n
2.39740.2 OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 6561 ± 310 (×4.088) cm-1Ruscic G4
2.29724.4 OS(OO)O (g, singlet C2v) + OSO (g) → 2 OS(O)O (g) ΔrH°(0 K) = -54.57 ± 0.85 kcal/molRuscic W1RO
2.19742.2 OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 2520 ± 450 (×2.134) cm-1Ruscic G4
2.09724.1 OS(OO)O (g, singlet C2v) + OSO (g) → 2 OS(O)O (g) ΔrH°(0 K) = -53.89 ± 0.90 kcal/molRuscic G3X
1.79742.1 OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 2443 ± 490 (×2.134) cm-1Ruscic G3X
1.69724.3 OS(OO)O (g, singlet C2v) + OSO (g) → 2 OS(O)O (g) ΔrH°(0 K) = -54.43 ± 1.00 kcal/molRuscic CBS-n
1.69741.4 OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td) ΔrH°(0 K) = 1978 ± 300 cm-1Ruscic W1RO
1.59740.1 OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 6272 ± 315 (×4.967) cm-1Ruscic G3X
1.59741.2 OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td) ΔrH°(0 K) = 1825 ± 310 cm-1Ruscic G4
1.49741.1 OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td) ΔrH°(0 K) = 1674 ± 315 cm-1Ruscic G3X
1.49744.4 OS(O)(O)O (g, triplet D2d) → OSO (g) + O2 (g, triplet) ΔrH°(0 K) = -15.84 ± 1.50 kcal/molRuscic W1RO
1.29724.2 OS(OO)O (g, singlet C2v) + OSO (g) → 2 OS(O)O (g) ΔrH°(0 K) = -53.42 ± 0.90 (×1.269) kcal/molRuscic G4
1.29744.2 OS(O)(O)O (g, triplet D2d) → OSO (g) + O2 (g, triplet) ΔrH°(0 K) = -15.19 ± 1.60 kcal/molRuscic G4
1.19741.3 OS(O)(O)O (g, triplet D2d) → OS(O)(O)O (g, triplet Td) ΔrH°(0 K) = 2165 ± 350 cm-1Ruscic CBS-n
1.09744.1 OS(O)(O)O (g, triplet D2d) → OSO (g) + O2 (g, triplet) ΔrH°(0 K) = -15.87 ± 1.72 kcal/molRuscic G3X
0.79725.4 OS(OO)O (g, singlet C2v) → OSO (g) + O2 (g) ΔrH°(0 K) = -8.56 ± 1.50 kcal/molRuscic W1RO

Top 10 species with enthalpies of formation correlated to the ΔfH° of OS(O)(O)O (g, singlet 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
100.0 Sulfur tetraoxideOS(O)(O)O (g, singlet)[O]S(=O)(=O)[O]-163.6-169.4± 2.9kJ/mol96.0636 ±
0.0061		12772-98-4*2
72.6 Sulfur tetraoxideOS(O)(O)O (g, singlet C3v ?)[O]S(=O)(=O)[O]-155.4-164.3± 4.0kJ/mol96.0636 ±
0.0061		12772-98-4*23
48.1 Sulfur tetraoxideOS(O)(O)O (g, triplet Td)[O]S(=O)(=O)[O]-205.1-211.3± 2.6kJ/mol96.0636 ±
0.0061		12772-98-4*12
40.6 3,3-DioxidedioxathiiraneOS(OO)O (g, singlet C2v)O=S1(=O)OO1-257.1-265.2± 1.4kJ/mol96.0636 ±
0.0061		1177730-84-5*2
40.6 3,3-DioxidedioxathiiraneOS(OO)O (g)O=S1(=O)OO1-257.1-265.2± 1.4kJ/mol96.0636 ±
0.0061		1177730-84-5*0
38.4 Sulfur tetraoxideOS(O)(O)O (g, triplet)[O]S(=O)(=O)[O]-228.2-235.1± 2.0kJ/mol96.0636 ±
0.0061		12772-98-4*1
38.4 Sulfur tetraoxideOS(O)(O)O (g)[O]S(=O)(=O)[O]-228.2-235.1± 2.0kJ/mol96.0636 ±
0.0061		12772-98-4*0
38.4 Sulfur tetraoxideOS(O)(O)O (g, triplet D2d)[O]S(=O)(=O)[O]-228.2-235.1± 2.0kJ/mol96.0636 ±
0.0061		12772-98-4*11
19.7 Dioxoperoxysulfane(O2S)(OO) (g, triplet C1)O=[S](=O)[O+][O-]-296.1-296.1± 2.0kJ/mol96.0636 ±
0.0061		*103613-08-7*21
18.3 Dioxoperoxysulfane(O2S)(OO) (g, singlet C1)O=[S](=O)[O+][O-]-176.7-177.7± 2.1kJ/mol96.0636 ±
0.0061		*103613-08-7*11

Most Influential reactions involving OS(O)(O)O (g, singlet 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
1.0009738.1 OS(O)(O)O (g, singlet) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 0 ± 0 cm-1Ruscic W1RO, Ruscic G4, Ruscic CBS-n
0.5769743.4 OS(O)(O)O (g, singlet Td) → OS(O)(O)O (g, singlet C3v ?) ΔrH°(0 K) = 514 ± 300 cm-1Ruscic W1RO
0.4239743.3 OS(O)(O)O (g, singlet Td) → OS(O)(O)O (g, singlet C3v ?) ΔrH°(0 K) = 925 ± 350 cm-1Ruscic CBS-n
0.3979740.3 OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 7927 ± 350 cm-1Ruscic CBS-n
0.3029742.4 OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 3646 ± 420 cm-1Ruscic W1RO
0.2179740.4 OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 8169 ± 300 (×1.576) cm-1Ruscic W1RO
0.1699742.3 OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 3414 ± 560 cm-1Ruscic CBS-n
0.0579742.2 OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 2520 ± 450 (×2.134) cm-1Ruscic G4
0.0489742.1 OS(O)(O)O (g, triplet Td) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 2443 ± 490 (×2.134) cm-1Ruscic G3X
0.0309740.2 OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 6561 ± 310 (×4.088) cm-1Ruscic G4
0.0199740.1 OS(OO)O (g, singlet C2v) → OS(O)(O)O (g, singlet Td) ΔrH°(0 K) = 6272 ± 315 (×4.967) cm-1Ruscic 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 21st 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   T. L. Nguyen et al, ongoing studies (2024)
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.