Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Nitric acid cation

Formula: [HON(O)O]+ (g)

CAS RN: 272109-63-4

ATcT ID: 272109-63-4*0

SMILES: O[N+](=O)[O]

InChI: InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)/q+1

InChIKey: KPRLRSPJWGALHN-UHFFFAOYSA-N

Hills Formula: H1N1O3+

2D Image:

Aliases: [HON(O)O]+; Nitric acid cation; Nitric acid ion (1+); HON(O)O+; [HNO3]+; HNO3+

Relative Molecular Mass: 63.01233 ± 0.00091

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1029.17	1020.11	± 0.69	kJ/mol

3D Image of [HON(O)O]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [HON(O)O]+ (g)

The 2 contributors listed below account for 90.1% of the provenance of Δ_fH° of [HON(O)O]+ (g).

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
45.0	2026.1	HON(O)O (g) → [HON(O)O]+ (g)	Δ_rH°(0 K) = 11.95 ± 0.01 eV	Lloyd 1975, Ames 1976
45.0	2026.2	HON(O)O (g) → [HON(O)O]+ (g)	Δ_rH°(0 K) = 11.96 ± 0.01 eV	Frost 1975

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HON(O)O]+ (g)

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
24.0	Nitric acid	HON(O)O (g)	-124.46	-134.17	± 0.17	kJ/mol	63.01288 ± 0.00091	7697-37-2*0
20.3	Nitric acid	HON(O)O (cr,l)	-178.99	-173.26	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*500
20.0	Nitric acid	HON(O)O (aq, 4 H2O)		-200.30	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*807
20.0	Nitrate	[ON(O)O]- (aq)		-206.55	± 0.18	kJ/mol	62.00549 ± 0.00090	14797-55-8*800
20.0	Nitric acid	HON(O)O (aq)		-206.55	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*800
20.0	Nitric acid	HON(O)O (aq, 1 H2O)		-186.82	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*801
20.0	Nitric acid	HON(O)O (aq, 25 H2O)		-206.01	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*819
20.0	Nitric acid	HON(O)O (aq, 3 H2O)		-197.76	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*805
20.0	Nitric acid	HON(O)O (aq, 1000 H2O)		-206.23	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*839
20.0	Nitric acid	HON(O)O (aq, 2 H2O)		-193.75	± 0.18	kJ/mol	63.01288 ± 0.00091	7697-37-2*803

Most Influential reactions involving [HON(O)O]+ (g)

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
0.479	2026.1	HON(O)O (g) → [HON(O)O]+ (g)	Δ_rH°(0 K) = 11.95 ± 0.01 eV	Lloyd 1975, Ames 1976
0.479	2026.2	HON(O)O (g) → [HON(O)O]+ (g)	Δ_rH°(0 K) = 11.96 ± 0.01 eV	Frost 1975
0.010	2028.4	[HON(O)O]+ (g) → H (g) + N (g) + 3 O (g)	Δ_rH°(0 K) = 95.14 ± 1.60 kcal/mol	Ruscic G4
0.009	2028.3	[HON(O)O]+ (g) → H (g) + N (g) + 3 O (g)	Δ_rH°(0 K) = 94.83 ± 1.72 kcal/mol	Ruscic G3X
0.009	2026.6	HON(O)O (g) → [HON(O)O]+ (g)	Δ_rH°(0 K) = 11.989 ± 0.073 eV	Ruscic G4
0.005	2026.5	HON(O)O (g) → [HON(O)O]+ (g)	Δ_rH°(0 K) = 12.006 ± 0.093 eV	Ruscic G3X
0.005	2026.9	HON(O)O (g) → [HON(O)O]+ (g)	Δ_rH°(0 K) = 12.050 ± 0.075 (×1.269) eV	Ruscic CBS-n
0.002	2026.8	HON(O)O (g) → [HON(O)O]+ (g)	Δ_rH°(0 K) = 12.111 ± 0.099 (×1.576) 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.