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]

Sulfoniumyl

Formula: [H2S]+ (g)

CAS RN: 26453-60-1

ATcT ID: 26453-60-1*0

SMILES: [SH2+]

InChI: InChI=1S/H2S/h1H2/q+1

InChIKey: PZLIRJTVVIBARZ-UHFFFAOYSA-N

Hills Formula: H2S1+

2D Image:

Aliases: [H2S]+; Sulfoniumyl; Sulfoniumyl ion; Sulfoniumyl cation; Sulfoniumyl ion (1+); Dihydrogen sulfide cation; Dihydrogen sulfide ion (1+); Sulfur dihydride cation; Sulfur dihydride ion (1+); Sulfur hydride cation; Sulfur hydride ion (1+); Hydrogen sulfide cation; Hydrogen sulfide ion (1+); Hydrosulfuric acid cation; Hydrosulfuric acid ion (1+); Dihydrogen monosulfide cation; Dihydrogen monosulfide ion (1+)

Relative Molecular Mass: 34.0813 ± 0.0060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
992.68	989.77	± 0.19	kJ/mol

3D Image of [H2S]+ (g)

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Top contributors to the provenance of Δ_fH° of [H2S]+ (g)

The 20 contributors listed below account only for 86.8% of the provenance of Δ_fH° of [H2S]+ (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
24.1	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
14.8	8101.1	S (cr,l) + O2 (g) → OSO (g)	Δ_rH°(298.15 K) = -296.847 ± 0.200 kJ/mol	Eckman 1929, note SO2
8.1	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
7.3	8183.1	SH (g) → H (g) + S (g)	Δ_rH°(0 K) = 29245 ± 25 cm-1	Zhou 2005
4.4	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
3.2	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
3.2	8094.11	S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)	Δ_rH°(0 K) = 75.51 ± 0.25 kcal/mol	Feller 2008
3.0	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
2.3	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
2.2	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
2.1	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
1.9	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
1.6	8113.1	SO (g) → S (g) + O (g)	Δ_rH°(0 K) = 43275 ± 5 cm-1	Clerbaux 1994
1.4	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
1.3	8170.13	H2S (g) → 2 H (g) + S (g)	Δ_rH°(0 K) = 173.54 ± 0.20 kcal/mol	Feller 2008
1.2	8094.9	S2 (g) + 2 H2O (g) → O2 (g) + 2 H2S (g)	Δ_rH°(0 K) = 75.57 ± 0.40 kcal/mol	Karton 2011
1.0	8178.1	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
0.9	8182.3	H2S (g) → H2 (g) + S+ (g)	Δ_rH°(0 K) = 13.40 ± 0.01 eV	Dibeler 1968a
0.9	8182.2	H2S (g) → H2 (g) + S+ (g)	Δ_rH°(0 K) = 13.41 ± 0.01 eV	Eland 1979, Jones 1972, est unc
0.9	8176.10	OSO (g) + H2O (g) → OOO (g) + H2S (g)	Δ_rH°(0 K) = 157.90 ± 0.25 kcal/mol	Feller 2008

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [H2S]+ (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
99.6	Hydrogen sulfide	H2S (g)	-17.34	-20.27	± 0.19	kJ/mol	34.0819 ± 0.0060	7783-06-4*0
97.7	Hydrosulfide	[SH]- (g)	-80.51	-80.51	± 0.19	kJ/mol	33.0745 ± 0.0060	15035-72-0*0
85.0	Sulfanyl	SH (g)	142.93	143.39	± 0.20	kJ/mol	33.0739 ± 0.0060	13940-21-1*0
83.6	Sulfanylium	[SH]+ (g)	1148.48	1148.49	± 0.20	kJ/mol	33.0734 ± 0.0060	12273-42-6*0
63.4	Monosulfur anion	S- (g)	76.49	78.54	± 0.14	kJ/mol	32.0665 ± 0.0060	14337-03-2*0
63.4	Sulfur	S (g)	276.90	279.14	± 0.14	kJ/mol	32.0660 ± 0.0060	7704-34-9*0
63.2	Monosulfur cation	S+ (g)	1276.48	1278.27	± 0.14	kJ/mol	32.0655 ± 0.0060	14701-12-3*0
63.2	Disulfur	S2 (g)	127.50	127.81	± 0.27	kJ/mol	64.1320 ± 0.0120	23550-45-0*0
62.3	Sulfur atom dication	[S]+2 (g)	3528.25	3531.94	± 0.14	kJ/mol	32.0649 ± 0.0060	14127-58-3*0
61.3	Sulfur monoxide	SO (g)	6.02	6.07	± 0.13	kJ/mol	48.0654 ± 0.0060	13827-32-2*0

Most Influential reactions involving [H2S]+ (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
0.472	8171.1	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 84432 ± 2 cm-1	Wiedmann 1992a
0.472	8171.2	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 84432 ± 2 cm-1	Fischer 1993
0.029	8171.5	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.4689 ± 0.0010 eV	Hochlaf 2004
0.011	8171.6	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.4666 ± 0.0010 (×1.61) eV	Baltzer 1995, est unc
0.008	8171.3	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 84420 ± 15 cm-1	Price 1950, Price 1936b
0.005	8171.7	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.466 ± 0.002 (×1.114) eV	Karlsson 1976
0.000	8172.7	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.46 ± 0.01 eV	Watanabe 1954
0.000	8172.8	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.47 ± 0.01 eV	Price 1935b
0.000	8172.3	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.47 ± 0.01 eV	Potts 1972b, est unc
0.000	8171.8	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.460 ± 0.011 eV	Cheng 1998
0.000	8171.4	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 84470 ± 100 cm-1	Price 1936b, Price 1950
0.000	8172.9	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.48 ± 0.02 eV	Bock 1972, est unc
0.000	8172.10	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.47 ± 0.02 eV	Schweig 1974, est unc
0.000	8172.5	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.43 ± 0.01 (×3.83) eV	Dibeler 1968a
0.000	8171.18	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.465 ± 0.040 eV	Ruscic W1RO, Parthiban 2001
0.000	8171.19	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.461 ± 0.040 eV	Parthiban 2001
0.000	8172.6	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.42 ± 0.02 (×2.43) eV	Al-Joboury 1964, est unc
0.000	8172.2	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.43 ± 0.05 eV	Natalis 1973, est unc
0.000	8172.1	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.48 ± 0.05 eV	Kimura 1981, est unc
0.000	8172.11	H2S (g) → [H2S]+ (g)	Δ_rH°(0 K) = 10.43 ± 0.05 eV	Wagner 1974, est unc

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.