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].

Nitrous acid anion

Formula: [HONO]- (g, cis)

CAS RN: 256393-36-9

ATcT ID: 256393-36-9*2

SMILES: O[N-]=O

InChI: InChI=1S/HNO2/c2-1-3/h(H,2,3)/q-1

InChIKey: IUGWRRSFKQJTDB-UHFFFAOYSA-N

Hills Formula: H1N1O2-

2D Image:

Aliases: [HONO]-; Nitrous acid anion; Nitrous acid ion (1-); HONO-; ONOH-; [ONOH]-; 24388-53-2; Hydrogen nitroxylate; Hydrogen nitroxylate ion; Hydrogen nitroxylate anion; Hydrogen nitroxylate ion (1-)

Relative Molecular Mass: 47.01403 ± 0.00061

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-105.82	-110.45	± 0.78	kJ/mol

3D Image of [HONO]- (g, cis)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [HONO]- (g, cis)

The 7 contributors listed below account for 91.2% of the provenance of Δ_fH° of [HONO]- (g, cis).

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
80.5	1967.1	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.356 ± 0.008 eV	Oliveira 2016
3.0	1974.1	HONO (g, trans) → HONO (g, cis)	Δ_rH°(0 K) = 141 ± 35 cm-1	Varma 1976
2.0	1967.9	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.347 ± 0.050 eV	Ruscic W1RO
1.5	1974.2	HONO (g, trans) → HONO (g, cis)	Δ_rH°(0 K) = 100 ± 50 cm-1	Sironneau 2010, est unc
1.3	1967.5	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.398 ± 0.061 eV	Ruscic G4
1.3	1975.12	HONO (g, trans) → HONO (g, cis)	Δ_rH°(0 K) = 0.30 ± 0.15 kcal/mol	Feller 2012, est unc
1.3	1966.8	[HONO]- (g, trans) → HONO (g, trans)	Δ_rH°(0 K) = 0.300 ± 0.050 eV	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HONO]- (g, cis)

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
100.0	Nitrous acid anion	[HONO]- (g)	-105.82	-109.30	± 0.78	kJ/mol	47.01403 ± 0.00061	256393-36-9*0
31.7	Nitrous acid	HONO (g, cis)	-71.36	-77.72	± 0.26	kJ/mol	47.01348 ± 0.00061	7782-77-6*2
31.4	Nitrous acid anion	[HONO]- (g, trans)	-105.4	-109.4	± 1.8	kJ/mol	47.01403 ± 0.00061	256393-36-9*1
9.3	Nitrous acid	HONO (g, trans)	-72.976	-79.120	± 0.078	kJ/mol	47.01348 ± 0.00061	7782-77-6*1
9.3	Nitrous acid	HONO (g)	-72.976	-78.633	± 0.078	kJ/mol	47.01348 ± 0.00061	7782-77-6*0
7.7	Nitric oxide	NO (g)	90.636	91.140	± 0.065	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
7.7	Nitrogen dioxide	ONO (g)	36.875	34.068	± 0.065	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
7.7	Nitrosyl ion	[NO]+ (g)	984.504	984.499	± 0.065	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
7.5	Dinitrogen tetraoxide	O2NNO2 (g)	20.18	10.90	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
7.5	Nitrosyl chloride	ClNO (g)	54.470	52.569	± 0.067	kJ/mol	65.45884 ± 0.00095	2696-92-6*0

Most Influential reactions involving [HONO]- (g, cis)

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
1.000	1978.1	[HONO]- (g, cis) → [HONO]- (g)	Δ_rH°(0 K) = 0 ± 0 cm-1	triv, Ruscic G3, Ruscic CBS-n
0.902	1967.1	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.356 ± 0.008 eV	Oliveira 2016
0.228	1979.8	[HONO]- (g, trans) → [HONO]- (g, cis)	Δ_rH°(0 K) = -270 ± 300 cm-1	Ruscic W1RO
0.214	1979.7	[HONO]- (g, trans) → [HONO]- (g, cis)	Δ_rH°(0 K) = -107 ± 310 cm-1	Ruscic CBS-n
0.167	1979.6	[HONO]- (g, trans) → [HONO]- (g, cis)	Δ_rH°(0 K) = -129 ± 350 cm-1	Ruscic CBS-n
0.067	1979.3	[HONO]- (g, trans) → [HONO]- (g, cis)	Δ_rH°(0 K) = 516 ± 315 (×1.756) cm-1	Ruscic G3X
0.060	1979.4	[HONO]- (g, trans) → [HONO]- (g, cis)	Δ_rH°(0 K) = 548 ± 310 (×1.874) cm-1	Ruscic G4
0.023	1967.9	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.347 ± 0.050 eV	Ruscic W1RO
0.015	1967.5	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.398 ± 0.061 eV	Ruscic G4
0.008	1967.4	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.382 ± 0.085 eV	Ruscic G3X
0.007	1967.8	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.353 ± 0.090 eV	Ruscic CBS-n
0.006	1967.7	[HONO]- (g, cis) → HONO (g, cis)	Δ_rH°(0 K) = 0.384 ± 0.092 eV	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.