Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Nitrosyl ion

Formula: [NO]+ (g)

CAS RN: 14452-93-8

ATcT ID: 14452-93-8*0

SMILES: N#[O+]

InChI: InChI=1S/NO/c1-2/q+1

InChIKey: KEJOCWOXCDWNID-UHFFFAOYSA-N

Hills Formula: N1O1+

2D Image:

Aliases: [NO]+; Nitrosyl ion; Nitrilooxonium; Nitrosyl cation; Nitrosyl ion (1+); Nitric oxide cation; Nitric oxide ion (1+); Nitrogen monoxide cation; Nitrogen monoxide ion (1+)

Relative Molecular Mass: 30.00559 ± 0.00031

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
984.506	984.501	± 0.066	kJ/mol

3D Image of [NO]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [NO]+ (g)

The 20 contributors listed below account only for 82.8% of the provenance of Δ_fH° of [NO]+ (g).
A total of 43 contributors would be needed to account for 90% of the provenance.

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
23.4	1425.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
23.4	1425.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
13.9	1425.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.297) cm-1	Kley 1973, Miescher 1974, est unc
3.7	1425.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52420 ± 12 (×2.089) cm-1	Miescher 1974, Huber 1979
3.0	1378.3	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2880 ± 0.0009 eV	Tang 2005
2.4	1378.2	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2883 ± 0.0010 eV	Tang 2005
2.4	1378.1	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2888 ± 0.0010 eV	Tang 2005
1.9	1662.3	(NH4)NO3 (cr,l) → N2 (g) + 1/2 O2 (g) + 2 H2O (cr,l)	Δ_rH°(293.65 K) = -49.44 ± 0.06 kcal/mol	Becker 1934
1.0	1428.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.47 ± 0.56 kJ/mol	Harding 2008
0.8	1427.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.82 ± 0.15 kcal/mol	Karton 2007a, Karton 2008
0.7	1425.6	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 6.503 ± 0.004 (×1.719) eV	Brewer 1956, Frisch 1965
0.7	1426.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.78 ± 0.16 kcal/mol	Feller 2014
0.7	1891.4	HNO (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 823.10 ± 0.56 kJ/mol	Harding 2008
0.6	1428.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.74 ± 0.70 kJ/mol	Harding 2008
0.6	1440.1	1/2 N2 (g) + 1/2 O2 (g) → NO (g)	Δ_rH°(0 K) = 90.0 ± 0.8 kJ/mol	Szakacs 2011
0.6	1898.4	HNO (g) → H (g) + NO (g)	Δ_rH°(0 K) = 16450 ± 10 cm-1	Dixon 1981, Dixon 1984, Dixon 1996
0.6	1428.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.13 ± 0.74 kJ/mol	Harding 2008
0.5	1428.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.22 ± 0.75 kJ/mol	Tajti 2004, est unc
0.5	1973.1	2 ONO (g) + 1/2 O2 (g) + H2O (g) → 2 HON(O)O (g)	Δ_rG°(371 K) = -6.04 ± 0.63 kJ/mol	Jones 1943, 3rd Law
0.4	1354.11	N2 (g) → 2 N (g)	Δ_rH°(0 K) = 78678.6 ± 18.0 cm-1	Roncin 1984, note N2

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [NO]+ (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
99.8	Nitric oxide	NO (g)	90.638	91.142	± 0.066	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
99.7	Nitrogen dioxide	ONO (g)	36.878	34.071	± 0.066	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
97.1	Dinitrogen tetraoxide	O2NNO2 (g)	20.19	10.90	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
96.5	Nitrosyl chloride	ClNO (g)	54.473	52.571	± 0.069	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
94.3	Dioxohydrazine	ONNO (g)	172.93	171.17	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
94.3	Dioxohydrazine	ONNO (g, cis)	172.93	171.17	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*2
90.1	Nitrogen sesquioxide	ONN(O)O (g)	90.76	86.19	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0
82.9	Nitrous acid	HONO (g)	-72.970	-78.627	± 0.079	kJ/mol	47.01348 ± 0.00061	7782-77-6*0
82.9	Nitrous acid	HONO (g, trans)	-72.970	-79.113	± 0.079	kJ/mol	47.01348 ± 0.00061	7782-77-6*1
71.1	Dinitrogen tetraoxide	O2NNO2 (cr,l)	-37.83	-26.98	± 0.19	kJ/mol	92.0111 ± 0.0012	10544-72-6*500

Most Influential reactions involving [NO]+ (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
0.584	1429.2	NO (g) → [NO]+ (g)	Δ_rH°(0 K) = 74721.7 ± 0.4 cm-1	Reiser 1988
0.374	1429.5	NO (g) → [NO]+ (g)	Δ_rH°(0 K) = 74721.5 ± 0.5 cm-1	Miescher 1976
0.020	1390.4	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -118.33 ± 1.50 kcal/mol	Ruscic W1RO
0.018	1429.6	NO (g) → [NO]+ (g)	Δ_rH°(0 K) = 74719.3 ± 2 (×1.114) cm-1	Seaver 1983
0.017	1390.2	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -119.70 ± 1.60 kcal/mol	Ruscic G4
0.017	1390.3	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -120.61 ± 1.60 kcal/mol	Ruscic CBS-n
0.015	1390.1	[NNN]+ (g) + [CO]+ (g) + [O2]+ (g) → [CO2]+ (g) + [N2]+ (g) + [NO]+ (g)	Δ_rH°(0 K) = -119.94 ± 1.72 kcal/mol	Ruscic G3X
0.014	1429.3	NO (g) → [NO]+ (g)	Δ_rH°(0 K) = 74719.0 ± 0.5 (×5.076) cm-1	Sander 1987
0.005	1915.1	[NOH]+ (g) → H (g) + [NO]+ (g)	Δ_rH°(0 K) = 1784 ± 700 (×2.181) cm-1	Ben Houria 2001, est unc
0.003	1429.1	NO (g) → [NO]+ (g)	Δ_rH°(0 K) = 74720 ± 5 cm-1	Jungen 1969
0.003	1429.4	NO (g) → [NO]+ (g)	Δ_rH°(0 K) = 74717.2 ± 5 cm-1	Muller-Dethlefs 1984
0.001	1914.1	[HNO]+ (g) → H (g) + [NO]+ (g)	Δ_rH°(0 K) = 7590 ± 700 (×2.089) cm-1	Ben Houria 2001, est unc
0.000	6469.3	C6H5F (g) + [NO]+ (g) → [C6H5F]+ (g) + NO (g)	Δ_rG°(350 K) = -3.34 ± 0.5 kcal/mol	Lias 1978, 3rd Law, est unc
0.000	6469.2	C6H5F (g) + [NO]+ (g) → [C6H5F]+ (g) + NO (g)	Δ_rH°(350 K) = -1.35 ± 0.5 kcal/mol	Lias 1978, 2nd Law, est unc
0.000	6469.1	C6H5F (g) + [NO]+ (g) → [C6H5F]+ (g) + NO (g)	Δ_rG°(350 K) = -3.74 ± 0.5 (×1.325) kcal/mol	Lias 1978, 3rd Law, est unc
0.000	1432.8	[NO]+ (g) → N (g) + O (g)	Δ_rH°(0 K) = -64.20 ± 1.50 kcal/mol	Ruscic W1RO
0.000	1432.7	[NO]+ (g) → N (g) + O (g)	Δ_rH°(0 K) = -63.53 ± 1.60 kcal/mol	Ruscic CBS-n
0.000	1429.8	NO (g) → [NO]+ (g)	Δ_rH°(0 K) = 9.267 ± 0.005 eV	Peatman 1969
0.000	1429.7	NO (g) → [NO]+ (g)	Δ_rH°(0 K) = 9.262 ± 0.010 eV	Collin 1968
0.000	6469.5	C6H5F (g) + [NO]+ (g) → [C6H5F]+ (g) + NO (g)	Δ_rH°(350 K) = -3.25 ± 0.5 (×4.269) kcal/mol	Lias 1978, 2nd Law, est unc

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
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		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.