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].

Thioformaldehyde

Formula: CH2S (g, singlet)
CAS RN: 865-36-1
ATcT ID: 865-36-1*2
SMILES: C=S
InChI: InChI=1S/CH2S/c1-2/h1H2
InChIKey: DBTDEFJAFBUGPP-UHFFFAOYSA-N
Hills Formula: C1H2S1

2D Image:

C=S
Aliases: Methanethione; Methylene sulfide; H2CS; H2CS g; CH2S g; H2C=S; CH2S; Thioformaldehyde; Methanethial
Relative Molecular Mass: 46.0926 ± 0.0061

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
121.3117.6± 2.0kJ/mol

3D Image of CH2S (g, singlet)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of CH2S (g, singlet)

The 12 contributors listed below account for 92.3% of the provenance of ΔfH° of CH2S (g, singlet).

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
13.59529.4 CH2S (g, singlet) CH3OH (g) → CH3SH (g) CH2O (g, singlet) ΔrH°(0 K) = -12.08 ± 1.2 kcal/molRuscic W1RO
11.59529.2 CH2S (g, singlet) CH3OH (g) → CH3SH (g) CH2O (g, singlet) ΔrH°(0 K) = -11.47 ± 1.3 kcal/molRuscic G4
9.99529.1 CH2S (g, singlet) CH3OH (g) → CH3SH (g) CH2O (g, singlet) ΔrH°(0 K) = -11.32 ± 1.4 kcal/molRuscic G3X
8.79528.4 CH2S (g, singlet) H2 (g) → CH3SH (g) ΔrH°(0 K) = -32.76 ± 1.50 kcal/molRuscic W1RO
7.69528.2 CH2S (g, singlet) H2 (g) → CH3SH (g) ΔrH°(0 K) = -30.64 ± 1.60 kcal/molRuscic G4
7.69529.3 CH2S (g, singlet) CH3OH (g) → CH3SH (g) CH2O (g, singlet) ΔrH°(0 K) = -11.82 ± 1.6 kcal/molRuscic CBS-n
7.49530.5 CH3SH (g) → [CH2S]+ (g) H2 (g) ΔrH°(0 K) = 10.810 ± 0.040 (×1.756) eVRuscic W1RO
6.89530.3 CH3SH (g) → [CH2S]+ (g) H2 (g) ΔrH°(0 K) = 10.708 ± 0.073 eVRuscic G4
6.69528.1 CH2S (g, singlet) H2 (g) → CH3SH (g) ΔrH°(0 K) = -30.39 ± 1.72 kcal/molRuscic G3X
4.29530.2 CH3SH (g) → [CH2S]+ (g) H2 (g) ΔrH°(0 K) = 10.683 ± 0.093 eVRuscic G3X
4.29528.3 CH2S (g, singlet) H2 (g) → CH3SH (g) ΔrH°(0 K) = -30.46 ± 2.16 kcal/molRuscic CBS-n
3.79530.4 CH3SH (g) → [CH2S]+ (g) H2 (g) ΔrH°(0 K) = 10.671 ± 0.099 eVRuscic CBS-n

Top 10 species with enthalpies of formation correlated to the ΔfH° of CH2S (g, singlet)

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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
100.0 ThioformaldehydeCH2S (g)C=S121.3117.6± 2.0kJ/mol46.0926 ±
0.0061
865-36-1*0
100.0 ThioformaldehydeCH2S (g, triplet)C=S294.9292.3± 2.0kJ/mol46.0926 ±
0.0061
865-36-1*3
98.9 Thioformaldehyde cation[CH2S]+ (g)C=[S+]1025.91022.3± 2.0kJ/mol46.0920 ±
0.0061
61356-81-8*0
73.3 Thioformaldehyde anion[CH2S]- (g)C=[S-]75.872.8± 2.7kJ/mol46.0931 ±
0.0061
71928-47-7*0
23.1 MethanethiolCH3SH (g)CS-10.38-20.66± 0.46kJ/mol48.1085 ±
0.0061
74-93-1*0
22.9 Methanethiol cation[CH3SH]+ (g)[CH3+]S901.89891.85± 0.46kJ/mol48.1079 ±
0.0061
53369-41-8*0
20.6 MethanethiolCH3SH (cr,l)CS-46.75-44.57± 0.44kJ/mol48.1085 ±
0.0061
74-93-1*500
6.2 Sulfuric acidOS(O)(OH)2 (aq, 30 H2O)OS(=O)(=O)O-885.87± 0.13kJ/mol98.0795 ±
0.0061
7664-93-9*820
6.2 Sulfuric acidOS(O)(OH)2 (aq, 100 H2O)OS(=O)(=O)O-887.52± 0.13kJ/mol98.0795 ±
0.0061
7664-93-9*828
6.2 Sulfuric acidOS(O)(OH)2 (aq, 50 H2O)OS(=O)(=O)O-886.66± 0.13kJ/mol98.0795 ±
0.0061
7664-93-9*822

Most Influential reactions involving CH2S (g, singlet)

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
1.0009531.1 CH2S (g) → CH2S (g, singlet) ΔrH°(0 K) = 0 ± 0 cm-1Ruscic W1RO, Ruscic G4, Ruscic CBS-n
1.0009532.1 CH2S (g, singlet) → CH2S (g, triplet) ΔrH°(0 K) = 14507.38 ± 1 cm-1Judge 1980, Jacox 2003
0.9569524.1 CH2S (g, singlet) → [CH2S]+ (g) ΔrH°(0 K) = 9.376 ± 0.003 eVRuscic 1993b
0.6719525.1 [CH2S]- (g) → CH2S (g, singlet) ΔrH°(0 K) = 0.465 ± 0.023 eVMoran 1987b, Moran 1988
0.1449529.4 CH2S (g, singlet) CH3OH (g) → CH3SH (g) CH2O (g, singlet) ΔrH°(0 K) = -12.08 ± 1.2 kcal/molRuscic W1RO
0.1429525.5 [CH2S]- (g) → CH2S (g, singlet) ΔrH°(0 K) = 0.506 ± 0.050 eVRuscic W1RO
0.1239529.2 CH2S (g, singlet) CH3OH (g) → CH3SH (g) CH2O (g, singlet) ΔrH°(0 K) = -11.47 ± 1.3 kcal/molRuscic G4
0.1069529.1 CH2S (g, singlet) CH3OH (g) → CH3SH (g) CH2O (g, singlet) ΔrH°(0 K) = -11.32 ± 1.4 kcal/molRuscic G3X
0.0959525.3 [CH2S]- (g) → CH2S (g, singlet) ΔrH°(0 K) = 0.463 ± 0.061 eVRuscic G4
0.0929528.4 CH2S (g, singlet) H2 (g) → CH3SH (g) ΔrH°(0 K) = -32.76 ± 1.50 kcal/molRuscic W1RO
0.0819529.3 CH2S (g, singlet) CH3OH (g) → CH3SH (g) CH2O (g, singlet) ΔrH°(0 K) = -11.82 ± 1.6 kcal/molRuscic CBS-n
0.0819528.2 CH2S (g, singlet) H2 (g) → CH3SH (g) ΔrH°(0 K) = -30.64 ± 1.60 kcal/molRuscic G4
0.0709528.1 CH2S (g, singlet) H2 (g) → CH3SH (g) ΔrH°(0 K) = -30.39 ± 1.72 kcal/molRuscic G3X
0.0499525.2 [CH2S]- (g) → CH2S (g, singlet) ΔrH°(0 K) = 0.459 ± 0.085 eVRuscic G3X
0.0449528.3 CH2S (g, singlet) H2 (g) → CH3SH (g) ΔrH°(0 K) = -30.46 ± 2.16 kcal/molRuscic CBS-n
0.0429525.4 [CH2S]- (g) → CH2S (g, singlet) ΔrH°(0 K) = 0.495 ± 0.092 eVRuscic CBS-n
0.0219524.3 CH2S (g, singlet) → [CH2S]+ (g) ΔrH°(0 K) = 9.38 ± 0.02 eVSolouki 1976, est unc
0.0059524.2 CH2S (g, singlet) → [CH2S]+ (g) ΔrH°(0 K) = 9.338 ± 0.010 (×3.83) eVKroto 1972
0.0059524.8 CH2S (g, singlet) → [CH2S]+ (g) ΔrH°(0 K) = 9.390 ± 0.040 eVRuscic W1RO
0.0039524.4 CH2S (g, singlet) → [CH2S]+ (g) ΔrH°(0 K) = 9.33 ± 0.05 eVGuimon 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 21st 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.