Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Sulfanylium

Formula: [SH]+ (g)

CAS RN: 12273-42-6

ATcT ID: 12273-42-6*0

SMILES: [SH+]

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

InChIKey: GSVBMMRCPHEJKN-UHFFFAOYSA-N

Hills Formula: H1S1+

2D Image:

Aliases: [SH]+; Sulfanylium; Sulfoniumylidene; Sulfoniumylidene ion; Sulfoniumylidene cation; Sulfoniumylidene ion (1+); Mercapto cation; Mercapto ion (1+); Sulfide cation; Sulfide ion (1+); Thiohydroxyl cation; Thiohydroxyl ion (1+); Sulfhydryl cation; Sulfhydryl ion (1+); Hydrogen monosulfide cation; Hydrogen monosulfide ion (1+); Monohydrogen sulfide cation; Monohydrogen sulfide ion (1+); Monohydrogen monosulfide cation; Monohydrogen monosulfide ion (1+); Hydrogen sulfide cation; Hydrogen sulfide ion (1+); Sulfur monohydride cation; Sulfur monohydride ion (1+); Sulfur hydride cation; Sulfur hydride ion (1+); Hydrosulfur cation; Hydrosulfur ion (1+)

Relative Molecular Mass: 33.0734 ± 0.0060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1148.48	1148.49	± 0.20	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 83.9% of the provenance of Δ_fH° of [SH]+ (g).
A total of 28 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
15.5	8177.1	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
13.8	8183.1	SH (g) → H (g) + S (g)	Δ_rH°(0 K) = 29245 ± 25 cm-1	Zhou 2005
13.0	8101.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
7.1	8205.1	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
3.8	8205.2	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 (×1.164) kcal/mol	Mansson 1963, CODATA Key Vals
3.3	8186.3	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.317 ± 0.002 eV	Breyer 1981
3.3	8186.2	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.317 ± 0.002 eV	Kitsopoulos 1989, Shiell 2000a
3.2	8185.1	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 84057.5 ± 3 cm-1	Hsu 1994, Milan 1996, as quoted by NIST WebBook
2.7	8086.2	2 S (cr,l) → S2 (g)	Δ_rG°(570 K) = 9.483 ± 0.138 (×1.682) kcal/mol	Drowart 1968, Detry 1967, 3rd Law
1.8	8204.1	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 (×1.297) kcal/mol	McCullough 1953, CODATA Key Vals
1.8	8094.10	S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)	Δ_rH°(0 K) = 75.40 ± 0.25 kcal/mol	Karton 2006, Karton 2011
1.8	8094.11	S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)	Δ_rH°(0 K) = 75.51 ± 0.25 kcal/mol	Feller 2008
1.8	8113.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
1.7	8184.12	SH (g) → H (g) + S (g)	Δ_rH°(0 K) = 83.69 ± 0.20 kcal/mol	Feller 2008
1.7	8086.4	2 S (cr,l) → S2 (g)	Δ_rG°(600 K) = 8.57 ± 0.29 kcal/mol	Braune 1951, West 1929, Gurvich TPIS, 3rd Law
1.5	8186.5	[SH]- (g) → SH (g)	Δ_rH°(0 K) = 2.314 ± 0.003 eV	Janousek 1981
1.4	8179.1	H2S (g) + 3/2 O2 (g) → OSO (g) + H2O (cr,l)	Δ_rH°(298.15 K) = -134.24 ± 0.16 kcal/mol	Kapustinskii 1958
1.3	8192.3	H2S (g) → H (g) + SH (g)	Δ_rH°(0 K) = 31430 ± 20 (×1.384) cm-1	Cook 2001
1.2	8088.4	S2 (g) + 2 H2 (g) → 2 H2S (g)	Δ_rG°(1515 K) = -31.42 ± 0.80 (×1.61) kJ/mol	Randall 1918, Gurvich TPIS, 2nd Law
1.2	8205.3	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 (×2.044) kcal/mol	Waddington 1956, Mansson 1963, est unc

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
98.3	Sulfanyl	SH (g)	142.93	143.39	± 0.20	kJ/mol	33.0739 ± 0.0060	13940-21-1*0
84.6	Hydrosulfide	[SH]- (g)	-80.51	-80.51	± 0.19	kJ/mol	33.0745 ± 0.0060	15035-72-0*0
84.0	Hydrogen sulfide	H2S (g)	-17.34	-20.27	± 0.19	kJ/mol	34.0819 ± 0.0060	7783-06-4*0
83.6	Sulfoniumyl	[H2S]+ (g)	992.68	989.77	± 0.19	kJ/mol	34.0813 ± 0.0060	26453-60-1*0
60.0	Monosulfur anion	S- (g)	76.49	78.54	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
60.0	Sulfur	S (g)	276.90	279.14	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
59.8	Monosulfur cation	S+ (g)	1276.48	1278.27	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
59.8	Disulfur	S2 (g)	127.50	127.81	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
58.9	Sulfur atom dication	[S]+2 (g)	3528.25	3531.94	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0
57.3	Sulfur monoxide	SO (g)	6.02	6.07	± 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
0.999	8185.1	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 84057.5 ± 3 cm-1	Hsu 1994, Milan 1996, as quoted by NIST WebBook
0.002	8191.1	H2S (g) → H (g) + [SH]+ (g)	Δ_rH°(0 K) = 14.300 ± 0.024 eV	Prest 1983a
0.000	8191.6	H2S (g) → H (g) + [SH]+ (g)	Δ_rH°(0 K) = 14.313 ± 0.040 eV	Ruscic W1RO
0.000	8191.2	H2S (g) → H (g) + [SH]+ (g)	Δ_rH°(0 K) = 14.27 ± 0.02 (×2.65) eV	Dibeler 1968a
0.000	8191.4	H2S (g) → H (g) + [SH]+ (g)	Δ_rH°(0 K) = 14.253 ± 0.073 eV	Ruscic G4
0.000	8185.4	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 10.43 ± 0.03 eV	Morrow 1966, Huber 1979
0.000	8191.5	H2S (g) → H (g) + [SH]+ (g)	Δ_rH°(0 K) = 14.270 ± 0.099 eV	Ruscic CBS-n
0.000	8191.3	H2S (g) → H (g) + [SH]+ (g)	Δ_rH°(0 K) = 14.203 ± 0.093 (×1.297) eV	Ruscic G3X
0.000	8185.3	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 10.45 ± 0.04 eV	Cheng 1998
0.000	8185.11	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 10.411 ± 0.040 eV	Ruscic W1RO
0.000	8185.2	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 10.37 ± 0.01 (×5.187) eV	Dunlavey 1979
0.000	8185.8	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 10.387 ± 0.073 eV	Ruscic G4
0.000	8185.7	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 10.350 ± 0.093 eV	Ruscic G3X
0.000	8185.10	SH (g) → [SH]+ (g)	Δ_rH°(0 K) = 10.361 ± 0.099 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.