Selected ATcT [1, 2] enthalpy of formation based on version 1.148 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.140 to include species relevant to a recent study of the role of atmospheric methanediol[4].

2-Aminoethenylium

Formula: [CHCHNH2]+ (g, anti triplet)

CAS RN: 64724-21-6

ATcT ID: 64724-21-6*12

SMILES: [CH+]=CN

InChI: InChI=1S/C2H4N/c1-2-3/h1-2H,3H2/q+1

InChIKey: XKIHMQAHMDKAOB-UHFFFAOYSA-N

Hills Formula: C2H4N1+

2D Image:

Aliases: [CHCHNH2]+; 2-Aminoethenylium; CHCHNH2+

Relative Molecular Mass: 42.0594 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1110.6	1099.5	± 2.4	kJ/mol

Top contributors to the provenance of Δ_fH° of [CHCHNH2]+ (g, anti triplet)

The 20 contributors listed below account only for 82.5% of the provenance of Δ_fH° of [CHCHNH2]+ (g, anti triplet).
A total of 33 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
22.7	5332.5	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.194 ± 0.040 eV	Ruscic W1RO
12.7	5333.5	CHCHNH2 (g, syn) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 8.209 ± 0.040 eV	Ruscic W1RO
6.8	5332.2	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.228 ± 0.073 eV	Ruscic G4
6.4	5332.4	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.170 ± 0.075 eV	Ruscic CBS-n
4.2	5332.1	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.201 ± 0.093 eV	Ruscic G3X
3.8	5333.2	CHCHNH2 (g, syn) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 8.240 ± 0.073 eV	Ruscic G4
3.7	5332.3	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.193 ± 0.099 eV	Ruscic CBS-n
3.6	5333.4	CHCHNH2 (g, syn) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 8.190 ± 0.075 eV	Ruscic CBS-n
2.3	5333.1	CHCHNH2 (g, syn) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 8.216 ± 0.093 eV	Ruscic G3X
2.0	5333.3	CHCHNH2 (g, syn) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 8.212 ± 0.099 eV	Ruscic CBS-n
2.0	5344.5	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 605 ± 300 cm-1	Ruscic W1RO
1.8	5344.4	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 623 ± 310 cm-1	Ruscic CBS-n
1.8	5344.2	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 615 ± 310 cm-1	Ruscic G4
1.8	5344.1	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 602 ± 315 cm-1	Ruscic G3X
1.4	5344.3	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 613 ± 350 cm-1	Ruscic CBS-n
1.0	5348.5	CHCHNH2 (g, anti) + CH2CH2 (g) → CH2CHNH2 (g) + CH2CH (g)	Δ_rH°(0 K) = -2.44 ± 0.85 kcal/mol	Ruscic W1RO
0.9	5326.1	2 CH4 (g) + NH3 (g) → CH2CNH2 (g) + 7/2 H2 (g)	Δ_rH°(0 K) = 466.44 ± 2.0 kJ/mol	Klippenstein 2017
0.9	5348.4	CHCHNH2 (g, anti) + CH2CH2 (g) → CH2CHNH2 (g) + CH2CH (g)	Δ_rH°(0 K) = -2.54 ± 0.90 kcal/mol	Ruscic CBS-n
0.9	5348.1	CHCHNH2 (g, anti) + CH2CH2 (g) → CH2CHNH2 (g) + CH2CH (g)	Δ_rH°(0 K) = -2.47 ± 0.90 kcal/mol	Ruscic G3X
0.9	5348.2	CHCHNH2 (g, anti) + CH2CH2 (g) → CH2CHNH2 (g) + CH2CH (g)	Δ_rH°(0 K) = -2.03 ± 0.90 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CHCHNH2]+ (g, anti triplet)

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	2-Aminoethenylium	[CHCHNH2]+ (g, triplet)	1110.6	1099.8	± 2.4	kJ/mol	42.0594 ± 0.0016	64724-21-6*1
78.7	2-Aminoethenylium	[CHCHNH2]+ (g, syn triplet)	1117.9	1106.8	± 2.4	kJ/mol	42.0594 ± 0.0016	64724-21-6*11
43.6	2-Aminoethenyl	CHCHNH2 (g, anti)	319.8	309.6	± 1.3	kJ/mol	42.0599 ± 0.0016	176964-54-8*2
43.6	2-Aminoethenyl	CHCHNH2 (g)	319.8	310.2	± 1.3	kJ/mol	42.0599 ± 0.0016	176964-54-8*0
40.1	2-Aminoethenyl	CHCHNH2 (g, syn)	325.6	315.4	± 1.3	kJ/mol	42.0599 ± 0.0016	176964-54-8*1
25.4	Ethenamine	CH2CHNH2 (g)	69.36	54.80	± 0.66	kJ/mol	43.0678 ± 0.0016	593-67-9*0
21.5	1-Aminoethenyl	CH2CNH2 (g)	294.70	286.07	± 0.92	kJ/mol	42.0599 ± 0.0016	180385-92-6*0
21.1	2-Aminoethenyl anion	[CHCHNH2]- (g, anti)	230.2	219.3	± 2.6	kJ/mol	42.0604 ± 0.0016	64724-21-62
21.1	2-Aminoethenyl anion	[CHCHNH2]- (g)	230.2	219.4	± 2.6	kJ/mol	42.0604 ± 0.0016	64724-21-60
20.9	2-Aminoethenyl anion	[CHCHNH2]- (g, syn)	242.0	231.3	± 2.6	kJ/mol	42.0604 ± 0.0016	64724-21-61

Most Influential reactions involving [CHCHNH2]+ (g, anti triplet)

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	5341.1	[CHCHNH2]+ (g, triplet) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 0 ± 0 cm-1	Ruscic W1RO, Ruscic G4, Ruscic CBS-n
0.314	5332.5	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.194 ± 0.040 eV	Ruscic W1RO
0.189	5344.5	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 605 ± 300 cm-1	Ruscic W1RO
0.177	5344.4	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 623 ± 310 cm-1	Ruscic CBS-n
0.177	5344.2	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 615 ± 310 cm-1	Ruscic G4
0.171	5344.1	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 602 ± 315 cm-1	Ruscic G3X
0.139	5344.3	[CHCHNH2]+ (g, anti triplet) → [CHCHNH2]+ (g, syn triplet)	Δ_rH°(0 K) = 613 ± 350 cm-1	Ruscic CBS-n
0.094	5332.2	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.228 ± 0.073 eV	Ruscic G4
0.089	5332.4	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.170 ± 0.075 eV	Ruscic CBS-n
0.058	5332.1	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.201 ± 0.093 eV	Ruscic G3X
0.051	5332.3	CHCHNH2 (g, anti) → [CHCHNH2]+ (g, anti triplet)	Δ_rH°(0 K) = 8.193 ± 0.099 eV	Ruscic CBS-n

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. 1.148 of the Thermochemical Network (2023); available at ATcT.anl.gov
4		T. L. Nguyen, J. Peeters, J.-F. Müller, A. Perera, D. H. Bross, B. Ruscic, and J. F. Stanton, Methanediol from Cloud-Processed Formaldehyde is Only a Minor Source of Atmospheric Formic Acid Natl. Acad. Sci. 120, e2304650120/1-8 (2023) [DOI: 10.1073/pnas.2304650120]
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.