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].

Hydrooxonitrate

Formula: [HNO]- (g)

CAS RN: 66057-02-1

ATcT ID: 66057-02-1*0

SMILES: [NH-]=O

InChI: InChI=1S/HNO/c1-2/h1H/q-1

InChIKey: HSVWLSWXGPNANV-UHFFFAOYSA-N

Hills Formula: H1N1O1-

2D Image:

Aliases: Hydrooxonitrate; Hydrooxonitrate ion; Hydrooxonitrate anion; Hydrooxonitrate ion (1-); Nitrosyl N-hydride anion; Nitrosyl N-hydride ion (1-); HNO-; ONH-; [HNO]-; [ONH]-

Relative Molecular Mass: 31.01463 ± 0.00032

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
78.60	75.68	± 0.99	kJ/mol

3D Image of [HNO]- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [HNO]- (g)

The 7 contributors listed below account for 90.0% of the provenance of Δ_fH° of [HNO]- (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
45.9	1955.1	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.338 ± 0.015 eV	Ellis 1983
21.3	1955.9	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.317 ± 0.022 eV	Dixon 2006
11.1	1957.8	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 203.62 ± 0.50 (×1.414) kcal/mol	Dixon 2006
4.1	1955.10	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.333 ± 0.050 eV	Ruscic W1RO
2.7	1955.5	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.312 ± 0.061 eV	Ruscic G4
2.4	1957.9	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 204.30 ± 1.50 kcal/mol	Ruscic W1RO
2.1	1957.7	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 203.82 ± 1.60 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [HNO]- (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
8.6	Nitrosyl hydride	HNO (g)	109.93	106.96	± 0.11	kJ/mol	31.01408 ± 0.00032	14332-28-6*0
4.4	Nitric oxide	NO (g)	90.622	91.126	± 0.064	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
4.4	Nitrogen dioxide	ONO (g)	36.861	34.054	± 0.064	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
4.4	Nitrosyl ion	[NO]+ (g)	984.490	984.485	± 0.064	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
4.3	Dinitrogen tetraoxide	O2NNO2 (g)	20.16	10.87	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
4.2	Nitrosyl chloride	ClNO (g)	54.457	52.555	± 0.066	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
4.1	Dioxohydrazine	ONNO (g, cis)	172.90	171.13	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
4.1	Dioxohydrazine	ONNO (g)	172.90	171.13	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
3.9	Nitrogen sesquioxide	ONN(O)O (g)	90.73	86.16	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0
3.6	Nitrous acid	HONO (g)	-72.988	-78.645	± 0.077	kJ/mol	47.01348 ± 0.00061	7782-77-6*0

Most Influential reactions involving [HNO]- (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
0.464	1955.1	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.338 ± 0.015 eV	Ellis 1983
0.216	1955.9	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.317 ± 0.022 eV	Dixon 2006
0.111	1957.8	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 203.62 ± 0.50 (×1.414) kcal/mol	Dixon 2006
0.041	1955.10	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.333 ± 0.050 eV	Ruscic W1RO
0.028	1955.5	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.312 ± 0.061 eV	Ruscic G4
0.024	1957.9	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 204.30 ± 1.50 kcal/mol	Ruscic W1RO
0.021	1957.7	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 203.82 ± 1.60 kcal/mol	Ruscic CBS-n
0.021	1957.4	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 204.54 ± 1.60 kcal/mol	Ruscic G4
0.018	1957.3	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 203.57 ± 1.72 kcal/mol	Ruscic G3X
0.014	1955.4	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.279 ± 0.085 eV	Ruscic G3X
0.012	1955.8	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.325 ± 0.090 eV	Ruscic CBS-n
0.012	1955.7	[HNO]- (g) → HNO (g)	Δ_rH°(0 K) = 0.321 ± 0.092 eV	Ruscic CBS-n
0.012	1957.6	[HNO]- (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 205.26 ± 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. 1.202 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.