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].

Silanone

Formula: SiH2O (g)

CAS RN: 22755-01-7

ATcT ID: 22755-01-7*0

SMILES: [SiH2]=O

InChI: InChI=1S/H2OSi/c1-2/h2H2

InChIKey: HZBAVWLZSLOCFR-UHFFFAOYSA-N

Hills Formula: H2O1Si1

2D Image:

Aliases: SiH2O; Silanone; Oxosilane; Silaformaldehyde

Relative Molecular Mass: 46.10078 ± 0.00045

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-93.79	-99.14	± 0.99	kJ/mol

3D Image of SiH2O (g)

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Top contributors to the provenance of Δ_fH° of SiH2O (g)

The 20 contributors listed below account only for 57.6% of the provenance of Δ_fH° of SiH2O (g).
A total of 82 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
8.5	8529.4	SiH3OH (g) + SiO (g) → 2 SiH2O (g)	Δ_rH°(0 K) = 43.15 ± 0.9 kcal/mol	Ruscic W1RO
6.9	8529.2	SiH3OH (g) + SiO (g) → 2 SiH2O (g)	Δ_rH°(0 K) = 43.49 ± 1.0 kcal/mol	Ruscic G4
5.7	8529.1	SiH3OH (g) + SiO (g) → 2 SiH2O (g)	Δ_rH°(0 K) = 43.14 ± 1.1 kcal/mol	Ruscic G3X
4.6	8342.1	Si (cr,l) + 2 F2 (g) → SiF4 (g)	Δ_rH°(298.15 K) = -385.98 ± 0.19 kcal/mol	Wise 1963, Wise 1963, Wise 1962
4.0	8529.3	SiH3OH (g) + SiO (g) → 2 SiH2O (g)	Δ_rH°(0 K) = 42.54 ± 1.3 kcal/mol	Ruscic CBS-n
2.7	8525.4	2 SiH2O (g) → SiH4 (g) + SiO2 (g)	Δ_rH°(0 K) = -11.38 ± 0.9 kcal/mol	Ruscic W1RO
2.6	8320.6	SiO2 (cr,l) + Si (cr,l) → 2 SiO (g)	Δ_rG°(1618 K) = 37.94 ± 0.29 kcal/mol	Ramstad 1961, 3rd Law, Gurvich TPIS
2.1	8525.2	2 SiH2O (g) → SiH4 (g) + SiO2 (g)	Δ_rH°(0 K) = -11.06 ± 1.0 kcal/mol	Ruscic G4
2.1	8399.1	SiH4 (g) → Si (cr,l) + 2 H2 (g)	Δ_rH°(298.15 K) = -8.3 ± 0.5 kcal/mol	Gunn 1961, Gurvich TPIS, est unc
2.0	546.1	SiF4 (g) + 2 H2O (cr,l) → Si (cr,l) + O2 (g) + 4 HF (aq, 5 H2O)	Δ_rH°(298.15 K) = 899.77 ± 1.20 kJ/mol	Paulechka 2020, Vorobev 1960, Hummel 1959, Johnson 1987, Good 1964, Good 1964, Johnson 1973
2.0	8435.1	SiH3SiH3 (g) → 2 Si (cr,l) + 3 H2 (g)	Δ_rH°(298.15 K) = -19.1 ± 0.6 (×1.646) kcal/mol	Gunn 1961, est unc
1.8	8285.2	Si (cr,l) → Si (g)	Δ_rG°(1525 K) = 231.1 ± 2.0 kJ/mol	Batdorf 1959, 3rd Law
1.8	8524.4	SiH2O (g) + CH4 (g) → CH2O (g) + SiH4 (g)	Δ_rH°(0 K) = 23.02 ± 1.2 kcal/mol	Ruscic W1RO
1.8	8525.1	2 SiH2O (g) → SiH4 (g) + SiO2 (g)	Δ_rH°(0 K) = -11.78 ± 1.1 kcal/mol	Ruscic G3X
1.5	8524.2	SiH2O (g) + CH4 (g) → CH2O (g) + SiH4 (g)	Δ_rH°(0 K) = 22.31 ± 1.3 kcal/mol	Ruscic G4
1.5	8298.4	SiO2 (g) → Si (g) + 2 O (g)	Δ_rH°(0 K) = 291.89 ± 1.50 kcal/mol	Ruscic W1RO
1.3	8524.1	SiH2O (g) + CH4 (g) → CH2O (g) + SiH4 (g)	Δ_rH°(0 K) = 22.99 ± 1.4 kcal/mol	Ruscic G3X
1.3	8298.2	SiO2 (g) → Si (g) + 2 O (g)	Δ_rH°(0 K) = 290.52 ± 1.60 kcal/mol	Ruscic G4
1.2	8523.4	SiH2O (g) → Si (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 292.52 ± 1.50 kcal/mol	Ruscic W1RO
1.2	8525.3	2 SiH2O (g) → SiH4 (g) + SiO2 (g)	Δ_rH°(0 K) = -11.54 ± 1.3 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of SiH2O (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
57.2	Silanol	SiH3OH (g)	-271.1	-282.7	± 1.2	kJ/mol	48.11666 ± 0.00051	14475-38-8*0
54.0	Dioxosilane	SiO2 (g)	-277.9	-279.3	± 2.0	kJ/mol	60.08430 ± 0.00067	7631-86-9*0
49.7	Silyloxy	SiH3O (g)	8.5	0.6	± 1.4	kJ/mol	47.10872 ± 0.00047	81429-20-1*0
49.5	Silicon atom dication	[Si]+2 (g)	2813.98	2816.96	± 0.56	kJ/mol	28.08440 ± 0.00030	14175-55-4*0
49.5	Silicon cation	Si+ (g)	1236.84	1240.97	± 0.56	kJ/mol	28.08495 ± 0.00030	14067-07-3*0
49.5	Silicon anion	Si- (g)	316.26	319.24	± 0.56	kJ/mol	28.08605 ± 0.00030	14337-02-1*0
49.5	Silicon	Si (g)	450.32	454.66	± 0.56	kJ/mol	28.08550 ± 0.00030	7440-21-3*0
49.5	Silicon atom trication	[Si]+3 (g)	6045.56	6048.54	± 0.56	kJ/mol	28.08385 ± 0.00030	14175-56-5*0
49.5	Silicon atom tetracation	[Si]+4 (g)	10401.08	10404.06	± 0.56	kJ/mol	28.08331 ± 0.00030	22537-24-2*0
48.7	Silane	SiH4 (g)	42.63	33.02	± 0.63	kJ/mol	32.11726 ± 0.00041	7803-62-5*0

Most Influential reactions involving SiH2O (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
0.256	8527.4	CH3Si(O)CH3 (g) + 2 SiH4 (g) → 2 CH3SiH3 (g) + SiH2O (g)	Δ_rH°(0 K) = 9.20 ± 0.9 kcal/mol	Ruscic W1RO
0.228	8525.4	2 SiH2O (g) → SiH4 (g) + SiO2 (g)	Δ_rH°(0 K) = -11.38 ± 0.9 kcal/mol	Ruscic W1RO
0.208	8527.2	CH3Si(O)CH3 (g) + 2 SiH4 (g) → 2 CH3SiH3 (g) + SiH2O (g)	Δ_rH°(0 K) = 9.26 ± 1.0 kcal/mol	Ruscic G4
0.185	8525.2	2 SiH2O (g) → SiH4 (g) + SiO2 (g)	Δ_rH°(0 K) = -11.06 ± 1.0 kcal/mol	Ruscic G4
0.174	8529.4	SiH3OH (g) + SiO (g) → 2 SiH2O (g)	Δ_rH°(0 K) = 43.15 ± 0.9 kcal/mol	Ruscic W1RO
0.171	8527.1	CH3Si(O)CH3 (g) + 2 SiH4 (g) → 2 CH3SiH3 (g) + SiH2O (g)	Δ_rH°(0 K) = 9.71 ± 1.1 kcal/mol	Ruscic G3X
0.153	8525.1	2 SiH2O (g) → SiH4 (g) + SiO2 (g)	Δ_rH°(0 K) = -11.78 ± 1.1 kcal/mol	Ruscic G3X
0.141	8529.2	SiH3OH (g) + SiO (g) → 2 SiH2O (g)	Δ_rH°(0 K) = 43.49 ± 1.0 kcal/mol	Ruscic G4
0.126	8608.4	SiH2OH (g) + CH2O (g) → SiH2O (g) + CH2OH (g)	Δ_rH°(0 K) = 25.21 ± 0.9 kcal/mol	Ruscic W1RO
0.123	8527.3	CH3Si(O)CH3 (g) + 2 SiH4 (g) → 2 CH3SiH3 (g) + SiH2O (g)	Δ_rH°(0 K) = 9.15 ± 1.3 kcal/mol	Ruscic CBS-n
0.116	8529.1	SiH3OH (g) + SiO (g) → 2 SiH2O (g)	Δ_rH°(0 K) = 43.14 ± 1.1 kcal/mol	Ruscic G3X
0.109	8525.3	2 SiH2O (g) → SiH4 (g) + SiO2 (g)	Δ_rH°(0 K) = -11.54 ± 1.3 kcal/mol	Ruscic CBS-n
0.108	8591.4	SiH3O (g) + CH2O (g) → SiH2O (g) + CH3O (g)	Δ_rH°(0 K) = 7.34 ± 0.9 kcal/mol	Ruscic W1RO
0.102	8608.2	SiH2OH (g) + CH2O (g) → SiH2O (g) + CH2OH (g)	Δ_rH°(0 K) = 25.79 ± 1.0 kcal/mol	Ruscic G4
0.088	8591.2	SiH3O (g) + CH2O (g) → SiH2O (g) + CH3O (g)	Δ_rH°(0 K) = 8.07 ± 1.0 kcal/mol	Ruscic G4
0.084	8608.1	SiH2OH (g) + CH2O (g) → SiH2O (g) + CH2OH (g)	Δ_rH°(0 K) = 25.41 ± 1.1 kcal/mol	Ruscic G3X
0.083	8529.3	SiH3OH (g) + SiO (g) → 2 SiH2O (g)	Δ_rH°(0 K) = 42.54 ± 1.3 kcal/mol	Ruscic CBS-n
0.072	8591.1	SiH3O (g) + CH2O (g) → SiH2O (g) + CH3O (g)	Δ_rH°(0 K) = 7.72 ± 1.1 kcal/mol	Ruscic G3X
0.060	8608.3	SiH2OH (g) + CH2O (g) → SiH2O (g) + CH2OH (g)	Δ_rH°(0 K) = 25.70 ± 1.3 kcal/mol	Ruscic CBS-n
0.052	8591.3	SiH3O (g) + CH2O (g) → SiH2O (g) + CH3O (g)	Δ_rH°(0 K) = 7.35 ± 1.3 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. 1.156 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.