Selected ATcT [1, 2] enthalpy of formation based on version 1.122b of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122 [4][5] to include the best possible isomerization of HCN and HNC [6].
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Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Methanediol | CH2(OH)2 (g, conrot gauche) | | -379.05 | -393.25 | ± 0.95 | kJ/mol | 48.0413 ± 0.0010 | 463-57-0*1 |
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Representative Geometry of CH2(OH)2 (g, conrot gauche) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of CH2(OH)2 (g, conrot gauche)The 20 contributors listed below account only for 61.9% of the provenance of ΔfH° of CH2(OH)2 (g, conrot gauche). A total of 39 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.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 4.7 | 2942.6 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.72 ± 1.0 kcal/mol | Ruscic CBS-n | 4.5 | 2941.6 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.71 ± 1.0 kcal/mol | Ruscic CBS-n | 3.9 | 2942.3 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.81 ± 1.1 kcal/mol | Ruscic G3X | 3.7 | 2941.3 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.45 ± 1.1 kcal/mol | Ruscic G3X | 3.5 | 2943.6 | CH2(OH)2 (g, conrot gauche) → H2CO (g) + H2O (g)  | ΔrH°(0 K) = 8.62 ± 1.2 kcal/mol | Ruscic CBS-n | 3.4 | 2939.6 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 815 ± 280 cm-1 | Ruscic CBS-n | 3.2 | 2942.1 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.73 ± 1.2 kcal/mol | Ruscic G3B3 | 3.2 | 2942.2 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.80 ± 1.2 kcal/mol | Ruscic G3 | 3.1 | 2941.1 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.45 ± 1.2 kcal/mol | Ruscic G3B3 | 3.1 | 2941.2 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.51 ± 1.2 kcal/mol | Ruscic G3 | 2.8 | 2942.5 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.58 ± 1.3 kcal/mol | Ruscic CBS-n | 2.7 | 2940.6 | CH2(OH)2 (g, conrot gauche) → CH3OOH (g)  | ΔrH°(0 K) = 63.13 ± 1.2 kcal/mol | Ruscic CBS-n | 2.7 | 2939.3 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 1011 ± 315 cm-1 | Ruscic G3X | 2.6 | 2941.5 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.48 ± 1.3 kcal/mol | Ruscic CBS-n | 2.5 | 2943.3 | CH2(OH)2 (g, conrot gauche) → H2CO (g) + H2O (g)  | ΔrH°(0 K) = 8.05 ± 1.4 kcal/mol | Ruscic G3X | 2.4 | 2943.7 | CH2(OH)2 (g, conrot gauche) → H2CO (g) + H2O (g)  | ΔrH°(0 K) = 33.5 ± 6 kJ/mol | Kent 2003, est unc | 2.2 | 2936.6 | CH2(OH)2 (g, conrot gauche) → C (g) + 4 H (g) + 2 O (g)  | ΔrH°(0 K) = 585.77 ± 1.50 kcal/mol | Ruscic CBS-n | 2.2 | 2943.2 | CH2(OH)2 (g, conrot gauche) → H2CO (g) + H2O (g)  | ΔrH°(0 K) = 8.07 ± 1.5 kcal/mol | Ruscic G3 | 2.2 | 2943.1 | CH2(OH)2 (g, conrot gauche) → H2CO (g) + H2O (g)  | ΔrH°(0 K) = 8.03 ± 1.5 kcal/mol | Ruscic G3B3 | 2.2 | 2939.1 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 995 ± 350 cm-1 | Ruscic G3B3 |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of CH2(OH)2 (g, conrot gauche) |
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.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 100.0 | Methanediol | CH2(OH)2 (g) | | -379.05 | -392.44 | ± 0.95 | kJ/mol | 48.0413 ± 0.0010 | 463-57-0*0 | 32.7 | Methanediol | CH2(OH)2 (g, disrot gauche) | | -368.51 | -381.66 | ± 0.99 | kJ/mol | 48.0413 ± 0.0010 | 463-57-0*2 | 15.2 | Methyl hydroperoxide | CH3OOH (g) | | -114.90 | -127.72 | ± 0.74 | kJ/mol | 48.0413 ± 0.0010 | 3031-73-0*0 | 12.7 | Ethanol | CH3CH2OH (g) | | -216.89 | -234.61 | ± 0.21 | kJ/mol | 46.0684 ± 0.0017 | 64-17-5*0 | 12.5 | Ethanol | CH3CH2OH (l) | | -269.31 | -277.07 | ± 0.21 | kJ/mol | 46.0684 ± 0.0017 | 64-17-5*500 | 11.5 | Methanol | CH3OH (g) | | -189.82 | -200.71 | ± 0.16 | kJ/mol | 32.04186 ± 0.00090 | 67-56-1*0 | 11.3 | Methanol | CH3OH (l) | | -235.07 | -238.41 | ± 0.17 | kJ/mol | 32.04186 ± 0.00090 | 67-56-1*500 | 8.6 | Hydroxymethylium | [CH2OH]+ (g) | | 717.85 | 709.91 | ± 0.19 | kJ/mol | 31.03337 ± 0.00088 | 18682-95-6*0 | 6.2 | 1-Hydroxyethylium | [CH3CHOH]+ (g) | | 609.14 | 594.72 | ± 0.39 | kJ/mol | 45.0600 ± 0.0017 | 18682-96-7*0 | 6.2 | 1-Hydroxyethylium | [CH3CHOH]+ (g, anti) | | 609.14 | 594.72 | ± 0.39 | kJ/mol | 45.0600 ± 0.0017 | 18682-96-7*1 |
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Most Influential reactions involving CH2(OH)2 (g, conrot gauche)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 1.000 | 2938.1 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g)  | ΔrH°(0 K) = 0.0 ± 0.0 cm-1 | triv, Rodler 1986, Ruscic G3B3 | 0.112 | 2939.6 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 815 ± 280 cm-1 | Ruscic CBS-n | 0.089 | 2939.3 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 1011 ± 315 cm-1 | Ruscic G3X | 0.072 | 2939.2 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 791 ± 350 cm-1 | Ruscic G3 | 0.072 | 2939.1 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 995 ± 350 cm-1 | Ruscic G3B3 | 0.072 | 2939.5 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 881 ± 350 cm-1 | Ruscic CBS-n | 0.055 | 2941.6 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.71 ± 1.0 kcal/mol | Ruscic CBS-n | 0.053 | 2942.6 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.72 ± 1.0 kcal/mol | Ruscic CBS-n | 0.048 | 2940.6 | CH2(OH)2 (g, conrot gauche) → CH3OOH (g)  | ΔrH°(0 K) = 63.13 ± 1.2 kcal/mol | Ruscic CBS-n | 0.045 | 2941.3 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.45 ± 1.1 kcal/mol | Ruscic G3X | 0.044 | 2942.3 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.81 ± 1.1 kcal/mol | Ruscic G3X | 0.038 | 2941.1 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.45 ± 1.2 kcal/mol | Ruscic G3B3 | 0.038 | 2941.2 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.51 ± 1.2 kcal/mol | Ruscic G3 | 0.036 | 2942.2 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.80 ± 1.2 kcal/mol | Ruscic G3 | 0.036 | 2942.1 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.73 ± 1.2 kcal/mol | Ruscic G3B3 | 0.036 | 2939.4 | CH2(OH)2 (g, conrot gauche) → CH2(OH)2 (g, disrot gauche)  | ΔrH°(0 K) = 824 ± 490 cm-1 | Ruscic CBS-n | 0.035 | 2940.3 | CH2(OH)2 (g, conrot gauche) → CH3OOH (g)  | ΔrH°(0 K) = 63.35 ± 1.4 kcal/mol | Ruscic G3X | 0.035 | 2943.6 | CH2(OH)2 (g, conrot gauche) → H2CO (g) + H2O (g)  | ΔrH°(0 K) = 8.62 ± 1.2 kcal/mol | Ruscic CBS-n | 0.032 | 2941.5 | CH2(OH)2 (g, conrot gauche) + CH3CH2CH3 (g) → 2 CH3CH2OH (g)  | ΔrH°(0 K) = 6.48 ± 1.3 kcal/mol | Ruscic CBS-n | 0.031 | 2942.5 | CH2(OH)2 (g, conrot gauche) + CH4 (g) → 2 CH3OH (g)  | ΔrH°(0 K) = 15.58 ± 1.3 kcal/mol | Ruscic CBS-n |
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References
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1
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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]
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2
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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]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.122b of the Thermochemical Network (2016); available at ATcT.anl.gov |
4
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B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015)
[DOI: 10.1021/acs.jpca.5b01346]
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5
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S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017)
[DOI: 10.1021/acs.jpca.7b05945]
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6
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T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015)
[DOI: 10.1021/acs.jpca.5b08406]
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7
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [7]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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