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].

Sulfinyl hydride

Formula: H2SO (g)

CAS RN: 25540-60-7

ATcT ID: 25540-60-7*0

SMILES: O=[SH2]

InChI: InChI=1S/H2OS/c1-2/h2H2

InChIKey: CQBIFASRYMRWLF-UHFFFAOYSA-N

Hills Formula: H2O1S1

2D Image:

Aliases: H2SO; Sulfinyl hydride; Oxo-lambda4-sulfane; SH2O; OSH2

Relative Molecular Mass: 50.0813 ± 0.0060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-40.7	-47.6	± 1.2	kJ/mol

3D Image of H2SO (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of H2SO (g)

The 16 contributors listed below account for 90.9% of the provenance of Δ_fH° of H2SO (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
28.3	9527.5	H2SO (g) → S (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 238.53 ± 0.50 kcal/mol	Denis 2008a, est unc
12.1	9528.5	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -15.93 ± 0.50 kcal/mol	Denis 2008a, est unc
8.4	9824.4	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.02 ± 0.85 kcal/mol	Ruscic W1RO
7.5	9824.1	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.54 ± 0.90 kcal/mol	Ruscic G3X
7.5	9824.2	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.10 ± 0.90 kcal/mol	Ruscic G4
6.1	9824.3	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 20.73 ± 1.00 kcal/mol	Ruscic CBS-n
3.3	9524.5	HSOH (g) → S (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 254.46 ± 0.50 kcal/mol	Denis 2008a, est unc
3.1	9529.4	H2SO (g) → H2S (g) + O (g)	Δ_rH°(0 K) = 64.22 ± 1.50 kcal/mol	Ruscic W1RO
2.7	9529.2	H2SO (g) → H2S (g) + O (g)	Δ_rH°(0 K) = 63.40 ± 1.60 kcal/mol	Ruscic G4
2.3	9529.1	H2SO (g) → H2S (g) + O (g)	Δ_rH°(0 K) = 63.48 ± 1.72 kcal/mol	Ruscic G3X
2.1	9528.4	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -16.48 ± 1.2 kcal/mol	Ruscic W1RO
1.7	9528.2	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -17.02 ± 1.3 kcal/mol	Ruscic G4
1.5	9528.1	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -16.94 ± 1.4 kcal/mol	Ruscic G3X
1.4	9529.3	H2SO (g) → H2S (g) + O (g)	Δ_rH°(0 K) = 64.16 ± 2.16 kcal/mol	Ruscic CBS-n
1.1	9528.3	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -16.03 ± 1.6 kcal/mol	Ruscic CBS-n
1.1	9822.1	CH3SCH3 (cr,l) + 1/2 O2 (g) → CH3S(O)CH3 (l)	Δ_rH°(291.15 K) = -33.26 ± 0.10 kcal/mol	Douglas 1946

Top 10 species with enthalpies of formation correlated to the Δ_fH° of H2SO (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
37.3	Sulfenic acid	HSOH (g)	-108.0	-114.2	± 1.1	kJ/mol	50.0813 ± 0.0060	62607-44-7*0
16.1	Hydrogen oxide sulfide	H2OS (g)	51.1	45.1	± 1.4	kJ/mol	50.0813 ± 0.0060	155348-09-7*0
13.7	Dimethylsulfoxide	CH3S(O)CH3 (g)	-131.92	-150.57	± 0.57	kJ/mol	78.1344 ± 0.0062	67-68-5*0
11.9	Hydrogen sulfide	H2S (g)	-17.37	-20.29	± 0.18	kJ/mol	34.0819 ± 0.0060	7783-06-4*0
11.9	Sulfanyl	SH (g)	142.81	143.26	± 0.18	kJ/mol	33.0739 ± 0.0060	13940-21-1*0
11.9	Hydrosulfide	[SH]- (g)	-80.53	-80.53	± 0.18	kJ/mol	33.0745 ± 0.0060	15035-72-0*0
11.9	Sulfoniumyl	[H2S]+ (g)	992.66	989.75	± 0.18	kJ/mol	34.0813 ± 0.0060	26453-60-1*0
11.6	Sulfanylium	[SH]+ (g)	1148.36	1148.36	± 0.19	kJ/mol	33.0734 ± 0.0060	12273-42-6*0
10.9	Dimethylsulfoxide	CH3S(O)CH3 (cr,l)	-201.94	-203.59	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*500
10.9	Dimethylsulfoxide	CH3S(O)CH3 (l)		-203.59	± 0.49	kJ/mol	78.1344 ± 0.0062	67-68-5*590

Most Influential reactions involving H2SO (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
0.345	9528.5	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -15.93 ± 0.50 kcal/mol	Denis 2008a, est unc
0.287	9527.5	H2SO (g) → S (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 238.53 ± 0.50 kcal/mol	Denis 2008a, est unc
0.105	9824.4	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.02 ± 0.85 kcal/mol	Ruscic W1RO
0.094	9824.1	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.54 ± 0.90 kcal/mol	Ruscic G3X
0.094	9824.2	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 21.10 ± 0.90 kcal/mol	Ruscic G4
0.076	9824.3	CH3S(O)CH3 (g) + H2S (g) → CH3SCH3 (g) + H2SO (g)	Δ_rH°(0 K) = 20.73 ± 1.00 kcal/mol	Ruscic CBS-n
0.059	9528.4	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -16.48 ± 1.2 kcal/mol	Ruscic W1RO
0.051	9528.2	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -17.02 ± 1.3 kcal/mol	Ruscic G4
0.044	9528.1	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -16.94 ± 1.4 kcal/mol	Ruscic G3X
0.033	9528.3	H2SO (g) → HSOH (g)	Δ_rH°(0 K) = -16.03 ± 1.6 kcal/mol	Ruscic CBS-n
0.031	9529.4	H2SO (g) → H2S (g) + O (g)	Δ_rH°(0 K) = 64.22 ± 1.50 kcal/mol	Ruscic W1RO
0.028	9529.2	H2SO (g) → H2S (g) + O (g)	Δ_rH°(0 K) = 63.40 ± 1.60 kcal/mol	Ruscic G4
0.024	9529.1	H2SO (g) → H2S (g) + O (g)	Δ_rH°(0 K) = 63.48 ± 1.72 kcal/mol	Ruscic G3X
0.015	9529.3	H2SO (g) → H2S (g) + O (g)	Δ_rH°(0 K) = 64.16 ± 2.16 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. 1.176 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.