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].

Hydrosulfide

Formula: [SH]- (g)

CAS RN: 15035-72-0

ATcT ID: 15035-72-0*0

SMILES: [SH-]

InChI: InChI=1S/H2S/h1H2/p-1

InChIKey: RWSOTUBLDIXVET-UHFFFAOYSA-M

InChI: InChI=1S/HS/h1H/q-1

InChIKey: FGBMUNIJSYYPKK-UHFFFAOYSA-N

Hills Formula: H1S1-

2D Image:

Aliases: [SH]-; Hydrosulfide; Hydrosulfide ion; Hydrosulfide anion; Hydrosulfide ion (1-); Bisulfide; Bisulfide ion; Bisulfide anion; Bisulfide ion (1-); Mercaptide; Mercaptide ion; Mercaptide anion; Mercaptide ion (1-); Sulfide anion; Sulfide ion (1-); Thiohydroxyl anion; Thiohydroxyl ion (1-); Sulfhydryl anion; Sulfhydryl ion (1-); Hydrogen monosulfide anion; Hydrogen monosulfide ion (1-); Monohydrogen sulfide anion; Monohydrogen sulfide ion (1-); Monohydrogen monosulfide anion; Monohydrogen monosulfide ion (1-); Hydrogen sulfide anion; Hydrogen sulfide ion (1-); Sulfur monohydride anion; Sulfur monohydride ion (1-); Sulfur hydride anion; Sulfur hydride ion (1-); Hydrosulfur anion; Hydrosulfur ion (1-)

Relative Molecular Mass: 33.0745 ± 0.0060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-80.53	-80.53	± 0.18	kJ/mol

3D Image of [SH]- (g)

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Top contributors to the provenance of Δ_fH° of [SH]- (g)

The 20 contributors listed below account only for 86.4% of the provenance of Δ_fH° of [SH]- (g).
A total of 24 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
22.8	9270.1	999 H2S (g) + 999 O2 (g) → 728 OSO (g) + 272 S (cr,l) + 999 H2O (cr,l)	Δ_rH°(298.15 K) = -115042 ± 60 kcal/mol	Kapustinskii 1958
14.0	9168.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
9.9	9276.1	SH (g) → H (g) + S (g)	Δ_rH°(0 K) = 29245 ± 25 cm-1	Zhou 2005
7.5	9298.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.85 ± 0.06 kcal/mol	Good 1960, CODATA Key Vals
5.5	9298.2	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.92 ± 0.07 kcal/mol	Mansson 1963, CODATA Key Vals
3.0	9161.10	S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)	Δ_rH°(0 K) = 75.40 ± 0.25 kcal/mol	Karton 2006, Karton 2011
3.0	9161.11	S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)	Δ_rH°(0 K) = 75.51 ± 0.25 kcal/mol	Feller 2008
2.2	9153.2	2 S (cr,l) → S2 (g)	Δ_rG°(570 K) = 9.483 ± 0.138 (×1.915) kcal/mol	Drowart 1968, Detry 1967, 3rd Law
2.2	9337.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 45 H2O)	Δ_rH°(298.15 K) = -143.67 ± 0.11 kcal/mol	McCullough 1957a
2.2	9272.1	H2S (g) + 3/2 O2 (g) → OSO (g) + H2O (cr,l)	Δ_rH°(298.15 K) = -134.24 ± 0.16 kcal/mol	Kapustinskii 1958
2.0	9188.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
1.8	9155.4	S2 (g) + 2 H2 (g) → 2 H2S (g)	Δ_rG°(1515 K) = -31.42 ± 0.80 (×1.719) kJ/mol	Randall 1918, Gurvich TPIS, 2nd Law
1.7	9153.4	2 S (cr,l) → S2 (g)	Δ_rG°(600 K) = 8.57 ± 0.29 (×1.044) kcal/mol	Braune 1951, West 1929, Gurvich TPIS, 3rd Law
1.5	9297.1	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 70 H2O)	Δ_rH°(298.15 K) = -143.58 ± 0.09 (×1.477) kcal/mol	McCullough 1953, CODATA Key Vals
1.2	9277.12	SH (g) → H (g) + S (g)	Δ_rH°(0 K) = 83.69 ± 0.20 kcal/mol	Feller 2008
1.2	9253.13	H2S (g) → 2 H (g) + S (g)	Δ_rH°(0 K) = 173.54 ± 0.20 kcal/mol	Feller 2008, McNeill 2022
1.1	9161.9	S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)	Δ_rH°(0 K) = 75.57 ± 0.40 kcal/mol	Karton 2011
1.0	9298.3	S (cr,l) + 3/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (aq, 115 H2O)	Δ_rH°(298.15 K) = -143.70 ± 0.07 (×2.278) kcal/mol	Waddington 1956, Mansson 1963, est unc
1.0	9296.1	OSO (g) + 1/2 O2 (g) + H2O (cr,l) → OS(O)(OH)2 (cr,l)	Δ_rH°(298.15 K) = -231.329 ± 0.040 kJ/mol	NBS Tables 1989
0.9	9271.1	H2S (g) + 1/2 O2 (g) → S (cr,l) + H2O (cr,l)	Δ_rH°(298.15 K) = -63.66 ± 0.42 kcal/mol	Kapustinskii 1958

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [SH]- (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
100.0	Sulfanyl	SH (g)	142.81	143.26	± 0.18	kJ/mol	33.0739 ± 0.0060	13940-21-1*0
99.3	Hydrogen sulfide	H2S (g)	-17.36	-20.29	± 0.18	kJ/mol	34.0819 ± 0.0060	7783-06-4*0
98.9	Sulfoniumyl	[H2S]+ (g)	992.66	989.75	± 0.18	kJ/mol	34.0813 ± 0.0060	26453-60-1*0
98.0	Sulfanylium	[SH]+ (g)	1148.36	1148.36	± 0.19	kJ/mol	33.0734 ± 0.0060	12273-42-6*0
63.9	Monosulfur anion	S- (g)	76.42	78.48	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
63.9	Sulfur	S (g)	276.83	279.08	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
63.7	Monosulfur cation	S+ (g)	1276.42	1278.21	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
63.7	Disulfur	S2 (g)	127.37	127.68	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
62.7	Sulfur atom dication	[S]+2 (g)	3528.18	3531.88	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0
61.5	Sulfur monoxide	SO (g)	5.95	6.00	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0

Most Influential reactions involving [SH]- (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
1.000	9279.1	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 18669.543 ± 0.012 cm-1	Chaibi 2006
0.680	9283.2	H2S (g) → H+ (g) + [SH]- (g)	Δ_rH°(0 K) = 122458 ± 2 cm-1	Kreis 2022
0.302	9283.1	H2S (g) → H+ (g) + [SH]- (g)	Δ_rH°(0 K) = 122458 ± 3 cm-1	Shiell 2000a
0.001	9288.1	S- (g) + H2 (g) → [SH]- (g) + H (g)	Δ_rH°(0 K) = 59.0 ± 4.3 kJ/mol	Rempala 2000
0.000	9281.8	[SH]- (g) → H (g) + S (g)	Δ_rH°(0 K) = 136.8 ± 1.2 kcal/mol	McNeill 2022
0.000	9283.3	H2S (g) → H+ (g) + [SH]- (g)	Δ_rH°(0 K) = 350.1 ± 1.2 kcal/mol	McNeill 2022
0.000	9279.3	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.3148 ± 0.0004 eV	Kitsopoulos 1989, Shiell 2000a
0.000	9279.2	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 18666.4 ± 4 cm-1	Larson 1988, est unc, Chaibi 2006
0.000	9279.4	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.317 ± 0.002 (×1.139) eV	Breyer 1981
0.000	9279.6	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.314 ± 0.003 eV	Janousek 1981
0.000	9279.5	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.319 ± 0.010 eV	Steiner 1968
0.000	9279.14	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.309 ± 0.035 eV	Parthiban 2001
0.000	9279.13	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.324 ± 0.050 eV	Ruscic W1RO, Parthiban 2001
0.000	9279.10	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.268 ± 0.061 eV	Ruscic G4
0.000	9279.9	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.305 ± 0.085 eV	Ruscic G3X
0.000	9279.12	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.350 ± 0.092 eV	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.