Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

Hydroxymethylene anion

Formula: [HCOH]- (g, gauche quartet)

CAS RN: 207914-87-2

ATcT ID: 207914-87-2*3

SMILES: [CH-]O

InChI: InChI=1S/CH2O/c1-2/h1-2H/q-1

InChIKey: HZDBVPCGIHEHSE-UHFFFAOYSA-N

Hills Formula: C1H2O1-

2D Image:

Aliases: [HCOH]-; Hydroxymethylene anion; Hydroxymethylene ion (1-); Hydroxycarbene anion; Hydroxycarbene ion (1-); HCOH-; [CHOH]-; CHOH-; [HOCH]-; HOCH-

Relative Molecular Mass: 30.02653 ± 0.00087

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
334.0	334.8	± 2.1	kJ/mol

3D Image of [HCOH]- (g, gauche quartet)

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Top contributors to the provenance of Δ_fH° of [HCOH]- (g, gauche quartet)

The 12 contributors listed below account for 90.2% of the provenance of Δ_fH° of [HCOH]- (g, gauche quartet).

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
14.5	2963.6	[HCOH]- (g, gauche quartet) → HCOH (g, gauche triplet)	Δ_rH°(0 K) = -1.185 ± 0.050 eV	Ruscic W1RO
10.7	2969.6	[HCOH]- (g, gauche quartet) → C (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 253.13 ± 1.50 kcal/mol	Ruscic W1RO
9.7	2963.4	[HCOH]- (g, gauche quartet) → HCOH (g, gauche triplet)	Δ_rH°(0 K) = -1.202 ± 0.061 eV	Ruscic G4
9.4	2969.4	[HCOH]- (g, gauche quartet) → C (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 252.42 ± 1.60 kcal/mol	Ruscic G4
8.1	2969.3	[HCOH]- (g, gauche quartet) → C (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 252.77 ± 1.72 kcal/mol	Ruscic G3X
7.6	2980.6	[HCOH]- (g, trans) → [HCOH]- (g, gauche quartet)	Δ_rH°(0 K) = 15492 ± 500 cm-1	Ruscic W1RO
6.8	2980.4	[HCOH]- (g, trans) → [HCOH]- (g, gauche quartet)	Δ_rH°(0 K) = 15834 ± 525 cm-1	Ruscic G4
5.2	2980.3	[HCOH]- (g, trans) → [HCOH]- (g, gauche quartet)	Δ_rH°(0 K) = 15469 ± 600 cm-1	Ruscic G3X
5.1	2969.5	[HCOH]- (g, gauche quartet) → C (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 251.89 ± 2.16 kcal/mol	Ruscic CBS-n
5.0	2963.3	[HCOH]- (g, gauche quartet) → HCOH (g, gauche triplet)	Δ_rH°(0 K) = -1.199 ± 0.085 eV	Ruscic G3X
4.2	2963.5	[HCOH]- (g, gauche quartet) → HCOH (g, gauche triplet)	Δ_rH°(0 K) = -1.211 ± 0.092 eV	Ruscic CBS-n
3.3	2980.5	[HCOH]- (g, trans) → [HCOH]- (g, gauche quartet)	Δ_rH°(0 K) = 15662 ± 755 cm-1	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HCOH]- (g, gauche quartet)

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
25.8	Hydroxymethylene anion	[HCOH]- (g, trans)	147.2	144.1	± 1.6	kJ/mol	30.02653 ± 0.00087	207914-87-2*1
25.8	Hydroxymethylene anion	[HCOH]- (g)	147.2	144.2	± 1.6	kJ/mol	30.02653 ± 0.00087	207914-87-2*0
20.7	Hydroxymethylene	HCOH (g, gauche triplet)	219.3	216.4	± 1.1	kJ/mol	30.02598 ± 0.00087	19710-56-6*3
15.4	Hydroxymethylene anion	[HCOH]- (g, cis)	160.2	157.5	± 1.7	kJ/mol	30.02653 ± 0.00087	207914-87-2*2
4.9	Hydroxymethylene cation	[HCOH]+ (g, gauche quartet)	1482.1	1479.4	± 1.9	kJ/mol	30.02543 ± 0.00087	135395-06-1*3
4.3	Aquacarbon	H2OC (g, triplet)	442.7	441.1	± 1.3	kJ/mol	30.02598 ± 0.00087	81434-73-3*1
3.4	Hydroxymethylene	HCOH (g, trans)	112.71	108.94	± 0.27	kJ/mol	30.02598 ± 0.00087	19710-56-6*1
3.4	Hydroxymethylene	HCOH (g)	112.71	108.95	± 0.27	kJ/mol	30.02598 ± 0.00087	19710-56-6*0
2.9	Hydroxymethylene	HCOH (g, cis)	131.12	127.38	± 0.29	kJ/mol	30.02598 ± 0.00087	19710-56-6*2
1.5	Carbon	C (g)	711.404	716.889	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0

Most Influential reactions involving [HCOH]- (g, gauche quartet)

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
0.190	2963.6	[HCOH]- (g, gauche quartet) → HCOH (g, gauche triplet)	Δ_rH°(0 K) = -1.185 ± 0.050 eV	Ruscic W1RO
0.141	2980.6	[HCOH]- (g, trans) → [HCOH]- (g, gauche quartet)	Δ_rH°(0 K) = 15492 ± 500 cm-1	Ruscic W1RO
0.128	2963.4	[HCOH]- (g, gauche quartet) → HCOH (g, gauche triplet)	Δ_rH°(0 K) = -1.202 ± 0.061 eV	Ruscic G4
0.127	2980.4	[HCOH]- (g, trans) → [HCOH]- (g, gauche quartet)	Δ_rH°(0 K) = 15834 ± 525 cm-1	Ruscic G4
0.107	2969.6	[HCOH]- (g, gauche quartet) → C (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 253.13 ± 1.50 kcal/mol	Ruscic W1RO
0.097	2980.3	[HCOH]- (g, trans) → [HCOH]- (g, gauche quartet)	Δ_rH°(0 K) = 15469 ± 600 cm-1	Ruscic G3X
0.094	2969.4	[HCOH]- (g, gauche quartet) → C (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 252.42 ± 1.60 kcal/mol	Ruscic G4
0.081	2969.3	[HCOH]- (g, gauche quartet) → C (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 252.77 ± 1.72 kcal/mol	Ruscic G3X
0.066	2963.3	[HCOH]- (g, gauche quartet) → HCOH (g, gauche triplet)	Δ_rH°(0 K) = -1.199 ± 0.085 eV	Ruscic G3X
0.061	2980.5	[HCOH]- (g, trans) → [HCOH]- (g, gauche quartet)	Δ_rH°(0 K) = 15662 ± 755 cm-1	Ruscic CBS-n
0.056	2963.5	[HCOH]- (g, gauche quartet) → HCOH (g, gauche triplet)	Δ_rH°(0 K) = -1.211 ± 0.092 eV	Ruscic CBS-n
0.051	2969.5	[HCOH]- (g, gauche quartet) → C (g) + O (g) + 2 H (g)	Δ_rH°(0 K) = 251.89 ± 2.16 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. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4		T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton, Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
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.