Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Azanide

Formula: [NH2]- (g)

CAS RN: 17655-31-1

ATcT ID: 17655-31-1*0

SMILES: [NH2-]

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

InChIKey: HYGWNUKOUCZBND-UHFFFAOYSA-N

Hills Formula: H2N1-

2D Image:

Aliases: [NH2]-; Azanide; Amide; Nitrogen dihydride ion; Amidogen anion; Amidogen ion (1-); Amino anion; Amino ion (1-); Amide anion; Amide ion (1-); Amido anion; Amido ion (1-); Aminyl anion; Aminyl ion (1-); Nitrogen dihydride anion; Nitrogen dihydride ion (1-); Dihydronitrogen anon; Dihydronitrogen ion (1-)

Relative Molecular Mass: 16.02317 ± 0.00016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
114.65	111.77	± 0.29	kJ/mol

3D Image of [NH2]- (g)

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

The 20 contributors listed below account only for 80.5% of the provenance of Δ_fH° of [NH2]- (g).
A total of 69 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
28.3	1677.1	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.771 ± 0.005 eV	Wickham-Jones 1989
19.6	1678.11	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.773 ± 0.006 eV	Feller 2016, note unc2
7.0	1677.4	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.768 ± 0.010 eV	Radisic 2002
5.0	1685.4	[NH2]- (g) + H2 (g) → H- (g) + NH3 (g)	Δ_rG°(296 K) = -1.916 ± 0.272 (×1.114) kcal/mol	Bohme 1973, MacKay 1976, note unc2
2.8	1685.2	[NH2]- (g) + H2 (g) → H- (g) + NH3 (g)	Δ_rG°(297 K) = -1.945 ± 0.400 kcal/mol	Bohme 1973, note unc2
2.5	2696.1	CH3NH2 (g) + [NH2]- (g) → [CH3NH]- (g) + NH3 (g)	Δ_rG°(296 K) = -0.51 ± 0.20 kcal/mol	MacKay 1976, note unc2
1.9	1687.1	NH3 (g) → [NH2]+ (g) + H (g)	Δ_rH°(0 K) = 15.765 ± 0.002 eV	Song 2001a, note unc2
1.7	2573.1	[CH2CH]- (g) + NH3 (g) → [NH2]- (g) + CH2CH2 (g)	Δ_rG°(298.15 K) = -4.54 ± 0.24 kcal/mol	Ervin 1990
1.7	9342.1	CH3CH2NH2 (g) + [NH2]- (g) → [CH3CH2NH]- (g) + NH3 (g)	Δ_rG°(296 K) = -4.22 ± 0.36 kcal/mol	MacKay 1976, note unc2
1.5	2697.1	[CH3NH]- (g) + H2 (g) → H- (g) + CH3NH2 (g)	Δ_rG°(296 K) = -1.46 ± 0.29 kcal/mol	MacKay 1976, note unc2
1.4	1678.10	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.770 ± 0.022 eV	Boese 2004
1.0	1677.2	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.744 ± 0.022 (×1.189) eV	Smyth 1972
0.8	9343.1	CH3CH2NH2 (g) + H- (g) → [CH3CH2NH]- (g) + H2 (g)	Δ_rG°(296 K) = -2.56 ± 0.22 kcal/mol	MacKay 1976, note unc2
0.8	2690.1	[CH3NH]- (g) → CH3NH (g)	Δ_rH°(0 K) = 0.432 ± 0.015 eV	Radisic 2002
0.7	6945.1	[C6H5]- (g) → C6H5 (g)	Δ_rH°(0 K) = 1.096 ± 0.006 (×4.555) eV	Gunion 1992
0.7	2672.1	CH3NH2 (g) + F- (g) → CH3F (g) + [NH2]- (g)	Δ_rH°(0 K) = 34.35 ± 0.8 kcal/mol	Gonzales 2003, est unc
0.7	6962.1	C6H6 (g) + [OH]- (g) → [C6H5]- (g) + H2O (g)	Δ_rH°(600 K) = 9.9 ± 0.6 (×1.297) kcal/mol	Meot-Ner 1986, Meot-Ner 1988, note std dev
0.5	1678.9	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.769 ± 0.035 eV	Parthiban 2001
0.5	1684.1	NH3 (g) → [NH2]- (g) + H+ (g)	Δ_rH°(0 K) = 402.47 ± 0.90 kcal/mol	Ruscic W1RO, Ruscic W1U
0.5	1677.3	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.779 ± 0.037 eV	Celotta 1974

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
72.0	Phenide	[C6H5]- (g)	244.27	230.84	± 0.38	kJ/mol	77.1044 ± 0.0048	30922-78-2*0
26.9	Amidogen	NH2 (g)	188.92	186.03	± 0.11	kJ/mol	16.02262 ± 0.00016	13770-40-6*0
26.8	Azanylium	[NH2]+ (g)	1266.56	1264.49	± 0.11	kJ/mol	16.02207 ± 0.00016	15194-15-7*0
23.6	Methylamidogen anion	[CH3NH]- (g)	145.40	134.57	± 0.64	kJ/mol	30.04975 ± 0.00085	54448-39-4*0
22.2	Vinyl anion	[CH2CH]- (g)	237.00	232.58	± 0.68	kJ/mol	27.0458 ± 0.0016	25012-81-1*0
15.3	p-Chlorophenide	[C6H4Cl]- (g)	179.5	169.1	± 1.5	kJ/mol	111.5492 ± 0.0049	77748-42-6*0
15.1	m-Chlorophenide	[C6H4Cl]- (g)	172.5	162.3	± 1.5	kJ/mol	111.5492 ± 0.0049	77748-34-6*0
15.1	o-Chlorophenide	[C6H4Cl]- (g)	158.7	148.7	± 1.5	kJ/mol	111.5492 ± 0.0049	72863-53-7*0
10.5	Ethylamidogen anion	[CH3CH2NH]- (g)	106.55	88.90	± 0.78	kJ/mol	44.0763 ± 0.0017	54448-40-7*0
10.0	Dimethylamide	[(CH3)2N]- (g)	123.1	104.7	± 1.4	kJ/mol	44.0763 ± 0.0017	34285-60-4*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
0.712	6961.1	C6H6 (g) + [NH2]- (g) → [C6H5]- (g) + NH3 (g)	Δ_rG°(300 K) = -3.557 ± 0.047 kcal/mol	Davico 1995
0.516	2696.1	CH3NH2 (g) + [NH2]- (g) → [CH3NH]- (g) + NH3 (g)	Δ_rG°(296 K) = -0.51 ± 0.20 kcal/mol	MacKay 1976, note unc2
0.437	2573.1	[CH2CH]- (g) + NH3 (g) → [NH2]- (g) + CH2CH2 (g)	Δ_rG°(298.15 K) = -4.54 ± 0.24 kcal/mol	Ervin 1990
0.329	1677.1	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.771 ± 0.005 eV	Wickham-Jones 1989
0.228	1678.11	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.773 ± 0.006 eV	Feller 2016, note unc2
0.209	9342.1	CH3CH2NH2 (g) + [NH2]- (g) → [CH3CH2NH]- (g) + NH3 (g)	Δ_rG°(296 K) = -4.22 ± 0.36 kcal/mol	MacKay 1976, note unc2
0.193	5452.5	[(CH3)2N]- (g) + NH2 (g) → (CH3)2N (g) + [NH2]- (g)	Δ_rH°(0 K) = -0.232 ± 0.025 eV	Ruscic W1RO
0.154	6961.3	C6H6 (g) + [NH2]- (g) → [C6H5]- (g) + NH3 (g)	Δ_rG°(300 K) = -3.618 ± 0.101 kcal/mol	Davico 1995
0.134	5452.2	[(CH3)2N]- (g) + NH2 (g) → (CH3)2N (g) + [NH2]- (g)	Δ_rH°(0 K) = -0.226 ± 0.030 eV	Ruscic G4
0.100	6961.2	C6H6 (g) + [NH2]- (g) → [C6H5]- (g) + NH3 (g)	Δ_rG°(300 K) = -3.557 ± 0.125 kcal/mol	Davico 1995
0.082	1677.4	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.768 ± 0.010 eV	Radisic 2002
0.059	5452.4	[(CH3)2N]- (g) + NH2 (g) → (CH3)2N (g) + [NH2]- (g)	Δ_rH°(0 K) = -0.216 ± 0.045 eV	Ruscic CBS-n
0.050	1685.4	[NH2]- (g) + H2 (g) → H- (g) + NH3 (g)	Δ_rG°(296 K) = -1.916 ± 0.272 (×1.114) kcal/mol	Bohme 1973, MacKay 1976, note unc2
0.042	9342.6	CH3CH2NH2 (g) + [NH2]- (g) → [CH3CH2NH]- (g) + NH3 (g)	Δ_rH°(0 K) = -4.82 ± 0.8 kcal/mol	Ruscic W1RO
0.029	1685.2	[NH2]- (g) + H2 (g) → H- (g) + NH3 (g)	Δ_rG°(297 K) = -1.945 ± 0.400 kcal/mol	Bohme 1973, note unc2
0.027	9342.5	CH3CH2NH2 (g) + [NH2]- (g) → [CH3CH2NH]- (g) + NH3 (g)	Δ_rH°(0 K) = -5.17 ± 1.0 kcal/mol	Ruscic CBS-n
0.027	9342.3	CH3CH2NH2 (g) + [NH2]- (g) → [CH3CH2NH]- (g) + NH3 (g)	Δ_rH°(0 K) = -5.13 ± 1.0 kcal/mol	Ruscic G4
0.017	1678.10	[NH2]- (g) → NH2 (g)	Δ_rH°(0 K) = 0.770 ± 0.022 eV	Boese 2004
0.015	2672.1	CH3NH2 (g) + F- (g) → CH3F (g) + [NH2]- (g)	Δ_rH°(0 K) = 34.35 ± 0.8 kcal/mol	Gonzales 2003, est unc
0.015	5452.1	[(CH3)2N]- (g) + NH2 (g) → (CH3)2N (g) + [NH2]- (g)	Δ_rH°(0 K) = -0.145 ± 0.045 (×1.957) eV	Ruscic G3X

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.