Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Nirous oxide cation

Formula: [NNO]+ (g)

CAS RN: 12269-46-4

ATcT ID: 12269-46-4*0

SMILES: N#[N+]=O

InChI: InChI=1S/N2O/c1-2-3/q+1

InChIKey: BEZCXZPDDIVIRI-UHFFFAOYSA-N

Hills Formula: N2O1+

2D Image:

Aliases: [NNO]+; Nirous oxide cation; Nitrous dioxide ion (1+); Dinatrogen oxide cation; Dinatrogen oxide ion (1+); Oxodinatrogen cation; Oxodinitrogen ion (1+); [N2O]+; N2O+; [ONN]+; ONN+; NNO+

Relative Molecular Mass: 44.01233 ± 0.00033

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1329.70	1326.80	± 0.12	kJ/mol

3D Image of [NNO]+ (g)

spin ON spin OFF

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

The 7 contributors listed below account for 90.5% of the provenance of Δ_fH° of [NNO]+ (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
53.0	1519.1	NNO (g) + H2 (g) → H2O (cr,l) + N2 (g)	Δ_rH°(293.15 K) = -368.578 ± 0.109 kJ/mol	Fenning 1933, note N2Oa
22.4	1511.1	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 103963 ± 5 cm-1	Wiedmann 1991
11.4	1517.4	NNO (g) + CO (g) → CO2 (g) + N2 (g)	Δ_rH°(293.15 K) = -365.642 ± 0.243 kJ/mol	Fenning 1933, note N2Oa
1.4	1511.2	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 103980 ± 20 cm-1	Frey 1978
0.8	1518.1	NNO (g) → N2 (g) + 1/2 O2 (g)	Δ_rH°(293.15 K) = -19.53 ± 0.08 (×2.709) kcal/mol	Carlton-Sutton 1936
0.7	1523.1	NNO (g) → [N2]+ (g) + O- (g)	Δ_rH°(0 K) = 15.784 ± 0.010 eV	Mitsuke 1990
0.6	121.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [NNO]+ (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
86.2	Nitrous oxide	NNO (g)	86.022	82.593	± 0.096	kJ/mol	44.01288 ± 0.00033	10024-97-2*0
14.6	Water	H2O (g, ortho)	-238.617	-241.805	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
14.6	Water	H2O (g, para)	-238.902	-241.805	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
14.6	Water	H2O (g)	-238.902	-241.805	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
14.6	Water	H2O (cr, l, eq.press.)	-286.274	-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
14.6	Water	H2O (l, eq.press.)		-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
14.6	Oxonium	[H3O]+ (aq)		-285.800	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
14.6	Water	H2O (l)		-285.800	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
14.6	Water	H2O (cr,l)	-286.272	-285.800	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
14.6	Water	H2O (cr)	-286.272	-292.712	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*510

Most Influential reactions involving [NNO]+ (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
0.880	1511.1	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 103963 ± 5 cm-1	Wiedmann 1991
0.055	1511.2	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 103980 ± 20 cm-1	Frey 1978
0.023	1511.4	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.886 ± 0.002 (×1.915) eV	Berkowitz 1977
0.013	1511.8	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.893 ± 0.005 eV	Brundle 1969
0.006	1511.9	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.888 ± 0.007 eV	Dibeler 1967
0.005	1511.10	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.882 ± 0.008 eV	Nicholson 1965
0.005	1511.7	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.891 ± 0.008 eV	Collin 1969a
0.003	1511.3	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 104000 ± 80 cm-1	Tanaka 1960, est unc
0.003	1511.6	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.88 ± 0.01 eV	Coppens 1974
0.003	1511.5	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.89 ± 0.01 eV	Kimura 1981
0.003	2689.1	NNO (g) + [HNC]+ (g) → [NNO]+ (g) + HCN (g)	Δ_rG°(298.15 K) = 0.33 ± 0.15 eV	Bieri 1978, est unc
0.000	1514.8	[NNO]+ (g) → 2 N (g) + O (g)	Δ_rH°(0 K) = -35.36 ± 1.50 kcal/mol	Ruscic W1RO
0.000	1514.7	[NNO]+ (g) → 2 N (g) + O (g)	Δ_rH°(0 K) = -33.34 ± 1.60 kcal/mol	Ruscic CBS-n
0.000	1514.4	[NNO]+ (g) → 2 N (g) + O (g)	Δ_rH°(0 K) = -33.06 ± 1.60 kcal/mol	Ruscic G4
0.000	1514.3	[NNO]+ (g) → 2 N (g) + O (g)	Δ_rH°(0 K) = -33.33 ± 1.72 kcal/mol	Ruscic G3X
0.000	1512.8	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.933 ± 0.040 (×1.091) eV	Ruscic W1RO
0.000	1512.4	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.890 ± 0.073 eV	Ruscic G4
0.000	1512.7	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.896 ± 0.075 eV	Ruscic CBS-n
0.000	1512.3	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.906 ± 0.093 eV	Ruscic G3X
0.000	1512.6	NNO (g) → [NNO]+ (g)	Δ_rH°(0 K) = 12.886 ± 0.099 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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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 [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.