Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Azanylium

Formula: [NH2]+ (g)

CAS RN: 15194-15-7

ATcT ID: 15194-15-7*0

SMILES: [NH2+]

InChI: InChI=1S/H2N/h1H2/q+1

InChIKey: QTLMMXDMXKCANI-UHFFFAOYSA-N

Hills Formula: H2N1+

2D Image:

Aliases: [NH2]+; Azanylium; Aminylium; Nitrenium; Nitrenium ion; Nitrenium cation; Nitrenium ion (1+); Amidogen cation; Amidogen ion (1+); Amino cation; Amino ion (1+); Amide cation; Amide ion (1+); Amido cation; Amido ion (1+); Aminyl cation; Aminyl ion (1+); Nitrogen dihydride cation; Nitrogen dihydride ion (1+); Dihydronitrogen cation; Dihydronitrogen ion (1+)

Relative Molecular Mass: 16.02207 ± 0.00016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1266.56	1264.49	± 0.11	kJ/mol

3D Image of [NH2]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [NH2]+ (g)

The 20 contributors listed below account only for 71.6% of the provenance of Δ_fH° of [NH2]+ (g).
A total of 53 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
28.1	1687.1	NH3 (g) → [NH2]+ (g) + H (g)	Δ_rH°(0 K) = 15.765 ± 0.002 eV	Song 2001a, note unc2
7.0	1687.4	NH3 (g) → [NH2]+ (g) + H (g)	Δ_rH°(0 K) = 15.768 ± 0.004 eV	McCulloh 1976
4.4	1682.1	NH3 (g) → NH2 (g) + H (g)	Δ_rH°(0 K) = 37115 ± 20 (×2) cm-1	Mordaunt 1996a
3.5	1674.10	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 713.85 ± 0.56 kJ/mol	Harding 2008
3.2	1683.7	NH3 (g) → NH2 (g) + H (g)	Δ_rH°(0 K) = 443.61 ± 0.56 kJ/mol	Harding 2008
2.2	1674.8	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 713.83 ± 0.70 kJ/mol	Harding 2008
2.1	1683.5	NH3 (g) → NH2 (g) + H (g)	Δ_rH°(0 K) = 443.65 ± 0.70 kJ/mol	Harding 2008
2.0	1674.9	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 713.82 ± 0.74 kJ/mol	Harding 2008
1.9	1674.7	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 713.95 ± 0.75 kJ/mol	Tajti 2004, est unc
1.8	1683.6	NH3 (g) → NH2 (g) + H (g)	Δ_rH°(0 K) = 443.59 ± 0.74 kJ/mol	Harding 2008
1.8	1683.4	NH3 (g) → NH2 (g) + H (g)	Δ_rH°(0 K) = 443.58 ± 0.75 kJ/mol	Tajti 2004, est unc
1.6	1662.1	1/2 N2 (g) + 3/2 H2 (g) → NH3 (g)	Δ_rH°(298.15 K) = -10.885 ± 0.010 kcal/mol	Larson 1923, Vanderzee 1972
1.6	1706.6	NH2 (g) → NH (g) + H (g)	Δ_rH°(0 K) = 386.09 ± 0.56 kJ/mol	Harding 2008
1.5	1673.10	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 170.65 ± 0.2 kcal/mol	Feller 2008
1.5	1674.11	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 713.48 ± 0.84 kJ/mol	Harding 2008
1.5	1674.13	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 713.49 ± 0.84 kJ/mol	Harding 2008
1.4	1683.8	NH3 (g) → NH2 (g) + H (g)	Δ_rH°(0 K) = 443.42 ± 0.84 kJ/mol	Harding 2008
1.4	1683.10	NH3 (g) → NH2 (g) + H (g)	Δ_rH°(0 K) = 443.40 ± 0.84 kJ/mol	Harding 2008
1.1	1673.11	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 713.89 ± 1.00 kJ/mol	Demaison 2003, est unc
1.1	1673.9	NH2 (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = 170.52 ± 0.24 kcal/mol	Dixon 2001, note unc2

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [NH2]+ (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
99.3	Amidogen	NH2 (g)	188.92	186.03	± 0.11	kJ/mol	16.02262 ± 0.00016	13770-40-6*0
26.8	Azanide	[NH2]- (g)	114.65	111.77	± 0.29	kJ/mol	16.02317 ± 0.00016	17655-31-1*0
22.3	Imidogen	NH (g)	358.75	358.79	± 0.16	kJ/mol	15.014680 ± 0.000099	13774-92-0*0
22.3	Imidogen	NH (g, triplet)	358.75	358.79	± 0.16	kJ/mol	15.014680 ± 0.000099	13774-92-0*1
22.3	Imidogen anion	[NH]- (g)	322.63	322.68	± 0.16	kJ/mol	15.015229 ± 0.000099	23841-33-0*0
20.9	Imidogen	NH (g, singlet)	509.34	509.39	± 0.17	kJ/mol	15.014680 ± 0.000099	13774-92-0*2
18.5	Ammonia	NH3 (g)	-38.564	-45.556	± 0.029	kJ/mol	17.03056 ± 0.00022	7664-41-7*0
18.5	Azanylium	[NH3]+ (g)	944.273	937.319	± 0.029	kJ/mol	17.03001 ± 0.00022	19496-55-0*0
18.2	Phenide	[C6H5]- (g)	244.25	230.83	± 0.38	kJ/mol	77.1044 ± 0.0048	30922-78-2*0
14.9	Aminyliumyl	[NH]+ (g)	1659.04	1659.96	± 0.23	kJ/mol	15.014131 ± 0.000099	19067-62-0*0

Most Influential reactions involving [NH2]+ (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
0.996	1675.1	NH2 (g) → [NH2]+ (g)	Δ_rH°(0 K) = 90083.8 ± 1.0 cm-1	Willitsch 2006a
0.302	1687.1	NH3 (g) → [NH2]+ (g) + H (g)	Δ_rH°(0 K) = 15.765 ± 0.002 eV	Song 2001a, note unc2
0.075	1687.4	NH3 (g) → [NH2]+ (g) + H (g)	Δ_rH°(0 K) = 15.768 ± 0.004 eV	McCulloh 1976
0.012	1907.6	NH2OH (g, trans) → [NH2]+ (g) + OH (g)	Δ_rH°(0 K) = 13.863 ± 0.040 eV	Ruscic W1RO
0.003	1907.3	NH2OH (g, trans) → [NH2]+ (g) + OH (g)	Δ_rH°(0 K) = 13.802 ± 0.073 eV	Ruscic G4
0.003	1907.5	NH2OH (g, trans) → [NH2]+ (g) + OH (g)	Δ_rH°(0 K) = 13.851 ± 0.075 eV	Ruscic CBS-n
0.003	1687.2	NH3 (g) → [NH2]+ (g) + H (g)	Δ_rH°(0 K) = 15.75 ± 0.02 eV	Qi 1995
0.002	1907.2	NH2OH (g, trans) → [NH2]+ (g) + OH (g)	Δ_rH°(0 K) = 13.767 ± 0.093 eV	Ruscic G3X
0.002	1907.4	NH2OH (g, trans) → [NH2]+ (g) + OH (g)	Δ_rH°(0 K) = 13.907 ± 0.099 eV	Ruscic CBS-n
0.001	1907.1	NH2OH (g, trans) → [NH2]+ (g) + OH (g)	Δ_rH°(0 K) = 13.98 ± 0.03 (×4.177) eV	Kutina 1982
0.000	1687.3	NH3 (g) → [NH2]+ (g) + H (g)	Δ_rH°(0 K) = 15.73 ± 0.02 (×1.795) eV	Dibeler 1966
0.000	1907.7	NH2OH (g, trans) → [NH2]+ (g) + OH (g)	Δ_rH°(0 K) = 13.91 ± 0.15 eV	Gonzalez 1998, est unc
0.000	1687.5	NH3 (g) → [NH2]+ (g) + H (g)	Δ_rH°(0 K) = 15.76 ± 0.05 eV	Locht 1988
0.000	1679.8	[NH2]+ (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = -86.81 ± 1.50 kcal/mol	Ruscic W1RO
0.000	1679.7	[NH2]+ (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = -87.32 ± 1.60 kcal/mol	Ruscic CBS-n
0.000	1679.4	[NH2]+ (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = -86.59 ± 1.60 kcal/mol	Ruscic G4
0.000	1679.3	[NH2]+ (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = -85.68 ± 1.72 kcal/mol	Ruscic G3X
0.000	1679.6	[NH2]+ (g) → N (g) + 2 H (g)	Δ_rH°(0 K) = -87.57 ± 2.16 kcal/mol	Ruscic CBS-n
0.000	1676.12	NH2 (g) → [NH2]+ (g)	Δ_rH°(0 K) = 90041 ± 100 cm-1	Willitsch 2006a
0.000	1676.11	NH2 (g) → [NH2]+ (g)	Δ_rH°(0 K) = 11.175 ± 0.020 eV	Dixon 2001, note unc3

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.