Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Dioxohydrazine

Formula: ONNO (g, cis)

CAS RN: 16824-89-8

ATcT ID: 16824-89-8*2

SMILES: O=NN=O

InChI: InChI=1S/N2O2/c3-1-2-4

InChIKey: AZLYZRGJCVQKKK-UHFFFAOYSA-N

Hills Formula: N2O2

2D Image:

Aliases: ONNO; Dioxohydrazine; Dinitrogen dioxide; Nitric oxide dimer; Nitrogen monoxide dimer

Relative Molecular Mass: 60.01228 ± 0.00062

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
172.92	171.16	± 0.14	kJ/mol

3D Image of ONNO (g, cis)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of ONNO (g, cis)

The 20 contributors listed below account only for 83.2% of the provenance of Δ_fH° of ONNO (g, cis).
A total of 41 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
20.8	1464.1	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Callear 1970
20.8	1464.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52400 ± 10 cm-1	Dingle 1975
12.9	1464.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52408 ± 10 (×1.269) cm-1	Kley 1973, Miescher 1974, est unc
9.7	1625.3	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 697 ± 4 cm-1	Wade 2002, note NO, Gero 1948, Brown 1972, Huber 1979
3.3	1464.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 52420 ± 12 (×2.089) cm-1	Miescher 1974, Huber 1979
2.3	1417.3	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2880 ± 0.0009 eV	Tang 2005
1.8	1417.1	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2888 ± 0.0010 eV	Tang 2005
1.8	1417.2	N2 (g) → N+ (g) + N (g)	Δ_rH°(0 K) = 24.2883 ± 0.0010 eV	Tang 2005
1.7	1703.3	(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
0.9	1467.4	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.47 ± 0.56 kJ/mol	Harding 2008
0.8	1625.1	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 711 ± 10 (×1.354) cm-1	Potter 2003
0.7	1395.11	N2 (g) → 2 N (g)	Δ_rH°(0 K) = 941.14 ± 0.15 kJ/mol	Thorpe 2021
0.7	1466.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.82 ± 0.15 kcal/mol	Karton 2007a, Karton 2008
0.6	1464.6	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 6.503 ± 0.004 (×1.719) eV	Brewer 1956, Frisch 1965
0.6	1465.10	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 149.78 ± 0.16 kcal/mol	Feller 2014
0.6	1930.4	HNO (g) → H (g) + N (g) + O (g)	Δ_rH°(0 K) = 823.10 ± 0.56 kJ/mol	Harding 2008
0.6	1467.2	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.74 ± 0.70 kJ/mol	Harding 2008
0.5	1479.1	1/2 N2 (g) + 1/2 O2 (g) → NO (g)	Δ_rH°(0 K) = 90.0 ± 0.8 kJ/mol	Szakacs 2011
0.5	1937.4	HNO (g) → H (g) + NO (g)	Δ_rH°(0 K) = 16450 ± 10 cm-1	Dixon 1981, Dixon 1984, Dixon 1996
0.5	1467.3	NO (g) → N (g) + O (g)	Δ_rH°(0 K) = 626.13 ± 0.74 kJ/mol	Harding 2008

Top 10 species with enthalpies of formation correlated to the Δ_fH° of ONNO (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	Dioxohydrazine	ONNO (g)	172.92	171.16	± 0.14	kJ/mol	60.01228 ± 0.00062	16824-89-8*0
94.4	Nitric oxide	NO (g)	90.633	91.137	± 0.066	kJ/mol	30.00614 ± 0.00031	10102-43-9*0
94.3	Nitrogen dioxide	ONO (g)	36.872	34.065	± 0.066	kJ/mol	46.00554 ± 0.00060	10102-44-0*0
94.2	Nitrosyl ion	[NO]+ (g)	984.501	984.496	± 0.066	kJ/mol	30.00559 ± 0.00031	14452-93-8*0
91.8	Dinitrogen tetraoxide	O2NNO2 (g)	20.18	10.89	± 0.14	kJ/mol	92.0111 ± 0.0012	10544-72-6*0
91.2	Nitrosyl chloride	ClNO (g)	54.467	52.566	± 0.068	kJ/mol	65.45884 ± 0.00095	2696-92-6*0
85.0	Nitrogen sesquioxide	ONN(O)O (g)	90.75	86.18	± 0.15	kJ/mol	76.01168 ± 0.00091	10544-73-7*0
78.3	Nitrous acid	HONO (g)	-72.977	-78.634	± 0.079	kJ/mol	47.01348 ± 0.00061	7782-77-6*0
78.3	Nitrous acid	HONO (g, trans)	-72.977	-79.120	± 0.079	kJ/mol	47.01348 ± 0.00061	7782-77-6*1
78.0	Nitric oxide	NO (aq, undissoc)		79.224	± 0.079	kJ/mol	30.00614 ± 0.00031	10102-43-9*1000

Most Influential reactions involving ONNO (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	1628.1	ONNO (g, cis) → ONNO (g)	Δ_rH°(0 K) = 0 ± 0 cm-1	Ruscic G3X, Ruscic W1RO, Ruscic G4
0.898	1625.3	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 697 ± 4 cm-1	Wade 2002, note NO, Gero 1948, Brown 1972, Huber 1979
0.226	1627.2	ONNO (g, cis) → ONNO (g, trans)	Δ_rH°(0 K) = 1595 ± 310 cm-1	Ruscic G4
0.226	1627.4	ONNO (g, cis) → ONNO (g, trans)	Δ_rH°(0 K) = 1333 ± 310 cm-1	Ruscic CBS-n
0.219	1627.1	ONNO (g, cis) → ONNO (g, trans)	Δ_rH°(0 K) = 1854 ± 315 cm-1	Ruscic G3X
0.177	1627.3	ONNO (g, cis) → ONNO (g, trans)	Δ_rH°(0 K) = 1399 ± 350 cm-1	Ruscic CBS-n
0.150	1627.5	ONNO (g, cis) → ONNO (g, trans)	Δ_rH°(0 K) = 1998 ± 300 (×1.269) cm-1	Ruscic W1RO
0.078	1625.1	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 711 ± 10 (×1.354) cm-1	Potter 2003
0.009	1625.8	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 710 ± 40 cm-1	Hetzler 1991
0.004	1625.5	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 638.7 ± 35 (×1.719) cm-1	Howard 1993, 3rd Law
0.003	1625.4	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 764 ± 36 (×1.874) cm-1	Dkhissi 1997, 2nd Law, note unc
0.002	1625.12	ONNO (g, cis) → 2 NO (g)	Δ_rH°(120 K) = 2.45 ± 0.2 kcal/mol	Dinerman 1970
0.001	1625.10	ONNO (g, cis) → 2 NO (g)	Δ_rH°(128 K) = 2.338 ± 0.25 (×1.044) kcal/mol	Menoux 1984, 2nd Law
0.001	1625.11	ONNO (g, cis) → 2 NO (g)	Δ_rH°(120 K) = 2.24 ± 0.2 (×1.682) kcal/mol	Billingsley 1971, 2nd Law, note unc
0.000	1625.7	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 800 ± 150 cm-1	Casassa 1988
0.000	1625.9	ONNO (g, cis) → 2 NO (g)	Δ_rH°(128 K) = 2.166 ± 0.25 (×1.719) kcal/mol	Menoux 1984, 2nd Law
0.000	1626.9	ONNO (g, cis) → 2 NO (g)	Δ_rH°(0 K) = 8.7 ± 4 kJ/mol	Gonzalez-Luque 1994, est unc, Menoux 1984, Casassa 1988
0.000	1625.13	ONNO (g, cis) → 2 NO (g)	Δ_rH°(316 K) = 1.07 ± 0.5 (×3.152) kcal/mol	Forte 1978, 2nd Law, est unc
0.000	1625.14	ONNO (g, cis) → 2 NO (g)	Δ_rG°(298.15 K) = -4.97 ± 0.5 (×3.589) kcal/mol	Scott 1966, Guggenheim 1966, 3rd Law

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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
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.