Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Hydroxymethoxy cation

Formula: [CH2(OH)O]+ (g, triplet anti)

CAS RN: 180071-69-6

ATcT ID: 180071-69-6*11

SMILES: [O+]CO

InChI: InChI=1S/CH3O2/c2-1-3/h2H,1H2/q+1

InChIKey: AVUVCMMREGELCY-UHFFFAOYSA-N

Hills Formula: C1H3O2+

2D Image:

Aliases: [CH2(OH)O]+; Hydroxymethoxy cation; Hydroxymethoxy ion (1+); Hydroxymethyloxo cation; Hydroxymethyloxo ion (1+); Hydroxymethyloxygen cation; Hydroxymethyloxygen ion (1+); CH2(OH)O+; [OCH2OH]+; OCH2OH+

Relative Molecular Mass: 47.0328 ± 0.0010

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
933.5	923.8	± 3.7	kJ/mol

3D Image of [CH2(OH)O]+ (g, triplet anti)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH2(OH)O]+ (g, triplet anti)

The 8 contributors listed below account for 94.8% of the provenance of Δ_fH° of [CH2(OH)O]+ (g, triplet anti).

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
41.1	4596.4	CH2(OH)O (g, gauche) → [CH2(OH)O]+ (g, triplet gauche)	Δ_rH°(0 K) = 11.241 ± 0.040 eV	Ruscic W1RO
12.3	4596.2	CH2(OH)O (g, gauche) → [CH2(OH)O]+ (g, triplet gauche)	Δ_rH°(0 K) = 11.243 ± 0.073 eV	Ruscic G4
7.6	4596.1	CH2(OH)O (g, gauche) → [CH2(OH)O]+ (g, triplet gauche)	Δ_rH°(0 K) = 11.222 ± 0.093 eV	Ruscic G3X
7.5	4622.4	[CH2(OH)O]+ (g, triplet gauche) → [CH2(OH)O]+ (g, triplet anti)	Δ_rH°(0 K) = 666 ± 300 cm-1	Ruscic W1RO
7.0	4622.2	[CH2(OH)O]+ (g, triplet gauche) → [CH2(OH)O]+ (g, triplet anti)	Δ_rH°(0 K) = 623 ± 310 cm-1	Ruscic G4
6.8	4622.1	[CH2(OH)O]+ (g, triplet gauche) → [CH2(OH)O]+ (g, triplet anti)	Δ_rH°(0 K) = 720 ± 315 cm-1	Ruscic G3X
6.7	4596.3	CH2(OH)O (g, gauche) → [CH2(OH)O]+ (g, triplet gauche)	Δ_rH°(0 K) = 11.257 ± 0.099 eV	Ruscic CBS-n
5.5	4622.3	[CH2(OH)O]+ (g, triplet gauche) → [CH2(OH)O]+ (g, triplet anti)	Δ_rH°(0 K) = 852 ± 350 cm-1	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH2(OH)O]+ (g, triplet anti)

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
85.4	Hydroxymethoxy cation	[CH2(OH)O]+ (g, triplet gauche)	925.0	914.7	± 3.2	kJ/mol	47.0328 ± 0.0010	180071-69-6*13
85.4	Hydroxymethoxy cation	[CH2(OH)O]+ (g, triplet)	925.0	915.2	± 3.2	kJ/mol	47.0328 ± 0.0010	180071-69-6*1
72.9	Hydroxymethoxy cation	[CH2(OH)O]+ (g, triplet syn)	930.9	921.4	± 3.7	kJ/mol	47.0328 ± 0.0010	180071-69-6*12
22.8	Hydroxymethoxy	CH2(OH)O (g, gauche)	-159.58	-169.54	± 0.84	kJ/mol	47.0333 ± 0.0010	72144-78-6*3
22.8	Hydroxymethoxy	CH2(OH)O (g)	-159.58	-169.43	± 0.84	kJ/mol	47.0333 ± 0.0010	72144-78-6*0
22.2	Hydroxymethoxy anion	[CH2(OH)O]- (g)	-373.82	-383.76	± 0.85	kJ/mol	47.0339 ± 0.0010	67899-36-9*0
22.2	Hydroxymethoxy anion	[CH2(OH)O]- (g, syn)	-373.82	-383.76	± 0.85	kJ/mol	47.0339 ± 0.0010	67899-36-9*2
15.1	Dihydroxymethyl	CH(OH)2 (g, syn-anti)	-196.9	-206.3	± 1.1	kJ/mol	47.0333 ± 0.0010	14840-85-8*1
15.1	Dihydroxymethyl	CH(OH)2 (g)	-196.9	-205.2	± 1.1	kJ/mol	47.0333 ± 0.0010	14840-85-8*0
10.7	Methanediol	CH2(OH)2 (g, C2 gauche)	-378.49	-392.43	± 0.62	kJ/mol	48.0413 ± 0.0010	463-57-0*1

Most Influential reactions involving [CH2(OH)O]+ (g, triplet anti)

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
0.279	4622.4	[CH2(OH)O]+ (g, triplet gauche) → [CH2(OH)O]+ (g, triplet anti)	Δ_rH°(0 K) = 666 ± 300 cm-1	Ruscic W1RO
0.261	4622.2	[CH2(OH)O]+ (g, triplet gauche) → [CH2(OH)O]+ (g, triplet anti)	Δ_rH°(0 K) = 623 ± 310 cm-1	Ruscic G4
0.253	4622.1	[CH2(OH)O]+ (g, triplet gauche) → [CH2(OH)O]+ (g, triplet anti)	Δ_rH°(0 K) = 720 ± 315 cm-1	Ruscic G3X
0.205	4622.3	[CH2(OH)O]+ (g, triplet gauche) → [CH2(OH)O]+ (g, triplet anti)	Δ_rH°(0 K) = 852 ± 350 cm-1	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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
5		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]
6		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 [5] and Ruscic and Bross[6]).
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.