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].

1-Hydrazinylium-1-yl

Formula: [NNH2]+ (g)

CAS RN: 63986-30-1

ATcT ID: 63986-30-1*0

SMILES: [N+]N

InChI: InChI=1S/H2N2/c1-2/h1H2/q+1

InChIKey: ZJSNVPWOCPTZNV-UHFFFAOYSA-N

Hills Formula: H2N2+

2D Image:

Aliases: [NNH2]+; 1-Hydrazinylium-1-yl; 1-Hydrazinylium-1-yl ion; 1-Hydrazinylium-1-yl cation; 1-Hydrazinylium-1-yl ion (1+); Isodiazene cation; Isodiazene ion (1+); Isodiimide cation; Isodiimide ion (1+); 1,1-Dihydrodiazene cation; 1,1-Dihydrodiazene ion (1+); 1,1-Diimide cation; 1,1-Diimide ion (1+); Aminonitrene cation; Aminonitrene ion (1+); Hydrazono cation; Hydrazono ion (1+); NNH2+; [H2NN]+; H2NN+; gem-N2H2+; iso-N2H2+; i-N2H2+; N2H2+ g, iso; N2H2+ g,iso; [N2H2]+ g, iso; [N2H2]+ g,iso

Relative Molecular Mass: 30.02881 ± 0.00020

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1143.4	1136.4	± 1.4	kJ/mol

3D Image of [NNH2]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [NNH2]+ (g)

The 20 contributors listed below account only for 79.4% of the provenance of Δ_fH° of [NNH2]+ (g).
A total of 27 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
11.0	1812.8	NNH2 (g) → [NNH2]+ (g)	Δ_rH°(0 K) = 8.671 ± 0.040 eV	Ruscic W1RO
5.9	1830.8	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 749 ± 420 cm-1	Ruscic W1RO
5.1	1830.4	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 920 ± 450 cm-1	Ruscic G4
4.9	1814.8	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 55.11 ± 1.50 kcal/mol	Ruscic W1RO
4.3	1830.3	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 788 ± 490 cm-1	Ruscic G3X
4.3	1814.4	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 54.68 ± 1.60 kcal/mol	Ruscic G4
4.3	1814.7	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 54.38 ± 1.60 kcal/mol	Ruscic CBS-n
3.7	1830.9	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 1.7 ± 1.5 kcal/mol	Sears 2008, est unc
3.7	1831.8	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -1224 ± 420 cm-1	Ruscic W1RO
3.7	1814.3	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 54.27 ± 1.72 kcal/mol	Ruscic G3X
3.3	1830.6	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 738 ± 560 cm-1	Ruscic CBS-n
3.3	1812.4	NNH2 (g) → [NNH2]+ (g)	Δ_rH°(0 K) = 8.690 ± 0.073 eV	Ruscic G4
3.2	1831.4	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -1079 ± 450 cm-1	Ruscic G4
3.2	1830.7	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 1469 ± 455 (×1.242) cm-1	Ruscic CBS-n
3.1	1812.7	NNH2 (g) → [NNH2]+ (g)	Δ_rH°(0 K) = 8.648 ± 0.075 eV	Ruscic CBS-n
2.7	1831.3	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -1235 ± 490 cm-1	Ruscic G3X
2.4	1831.9	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -4.0 ± 1.5 kcal/mol	Sears 2008, est unc
2.3	1814.6	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 54.73 ± 2.16 kcal/mol	Ruscic CBS-n
2.1	1830.10	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 1.7 ± 2.0 kcal/mol	Sears 2008, est unc
2.1	1831.6	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -1305 ± 560 cm-1	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [NNH2]+ (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	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
33.6	(Z)-Diazene cation	[HNNH]+ (g, cis)	$[H]/N=[N+]\[H]$	1157.0	1150.1	± 1.3	kJ/mol	30.02881 ± 0.00020	86631-37-0*0
26.3	(E)-Diazene cation	[HNNH]+ (g, trans)		1132.48	1125.55	± 0.64	kJ/mol	30.02881 ± 0.00020	59952-06-6*0
26.3	Diazene cation	[HNNH]+ (g, trans-iso-cis equilib)		1132.48	1125.83	± 0.64	kJ/mol	30.02881 ± 0.00020	76986-17-9*0
26.3	Diazene cation	[HNNH]+ (g, trans-cis equilib)		1132.48	1125.55	± 0.64	kJ/mol	30.02881 ± 0.00020	76986-17-9*1
19.2	Diazene	HNNH (g, trans-cis equilib)		207.12	199.98	± 0.41	kJ/mol	30.02936 ± 0.00020	3618-05-1*1
19.2	Diazene	HNNH (g, trans-cis-iso equilib)		207.12	199.98	± 0.41	kJ/mol	30.02936 ± 0.00020	3618-05-1*0
19.2	(E)-Diazene	HNNH (g, trans)		207.12	199.97	± 0.41	kJ/mol	30.02936 ± 0.00020	15626-43-4*0
17.6	Isodiazene	NNH2 (g)		307.54	300.46	± 0.63	kJ/mol	30.02936 ± 0.00020	28647-38-3*0
11.1	(Z)-Diazene	HNNH (g, cis)	$[H]/N=N\[H]$	228.82	221.69	± 0.63	kJ/mol	30.02936 ± 0.00020	15626-42-3*0
4.3	Isodiazene anion	[NNH2]- (g)		380.9	374.1	± 2.1	kJ/mol	30.02991 ± 0.00020	63986-30-10

Most Influential reactions involving [NNH2]+ (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
0.135	1812.8	NNH2 (g) → [NNH2]+ (g)	Δ_rH°(0 K) = 8.671 ± 0.040 eV	Ruscic W1RO
0.091	1831.8	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -1224 ± 420 cm-1	Ruscic W1RO
0.079	1831.4	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -1079 ± 450 cm-1	Ruscic G4
0.074	1830.8	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 749 ± 420 cm-1	Ruscic W1RO
0.067	1831.3	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -1235 ± 490 cm-1	Ruscic G3X
0.064	1830.4	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 920 ± 450 cm-1	Ruscic G4
0.058	1831.9	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -4.0 ± 1.5 kcal/mol	Sears 2008, est unc
0.054	1830.3	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 788 ± 490 cm-1	Ruscic G3X
0.051	1831.6	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -1305 ± 560 cm-1	Ruscic CBS-n
0.050	1831.7	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -579 ± 455 (×1.242) cm-1	Ruscic CBS-n
0.049	1814.8	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 55.11 ± 1.50 kcal/mol	Ruscic W1RO
0.047	1830.9	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 1.7 ± 1.5 kcal/mol	Sears 2008, est unc
0.043	1814.4	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 54.68 ± 1.60 kcal/mol	Ruscic G4
0.043	1814.7	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 54.38 ± 1.60 kcal/mol	Ruscic CBS-n
0.041	1830.6	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 738 ± 560 cm-1	Ruscic CBS-n
0.041	1830.7	[HNNH]+ (g, trans) → [NNH2]+ (g)	Δ_rH°(0 K) = 1469 ± 455 (×1.242) cm-1	Ruscic CBS-n
0.040	1812.4	NNH2 (g) → [NNH2]+ (g)	Δ_rH°(0 K) = 8.690 ± 0.073 eV	Ruscic G4
0.038	1812.7	NNH2 (g) → [NNH2]+ (g)	Δ_rH°(0 K) = 8.648 ± 0.075 eV	Ruscic CBS-n
0.037	1814.3	[NNH2]+ (g) → 2 N (g) + 2 H (g)	Δ_rH°(0 K) = 54.27 ± 1.72 kcal/mol	Ruscic G3X
0.032	1831.10	[HNNH]+ (g, cis) → [NNH2]+ (g)	Δ_rH°(0 K) = -4.1 ± 2.0 kcal/mol	Sears 2008, 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. 1.130 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.