Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Methyliumylamino

Formula: [CH2NH]+ (g)

CAS RN: 65130-65-6

ATcT ID: 65130-65-6*0

SMILES: C=[NH+]

InChI: InChI=1S/CH3N/c1-2/h2H,1H2/q+1

InChIKey: WFXDWMNZLVWETL-UHFFFAOYSA-N

Hills Formula: C1H3N1+

2D Image:

Aliases: [CH2NH]+; Methyliumylamino; Methanimine cation; Methanimine ion (1+); Methylenimine cation; Methylenimine ion (1+); Azomethine cation; Azomethine ion (1+); Methyleneimine cation; Methyleneimine ion (1+); Methyleneamine cation; Methyleneamine ion (1+); Methylimide cation; Methylimide ion (1+); CH2NH+; [H2CNH]+; H2CNH+; [HNCH2]+; HNCH2+

Relative Molecular Mass: 29.04071 ± 0.00083

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1056.0	1049.2	± 1.7	kJ/mol

3D Image of [CH2NH]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH2NH]+ (g)

The 12 contributors listed below account for 91.3% of the provenance of Δ_fH° of [CH2NH]+ (g).

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
18.3	2698.12	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.943 ± 0.040 eV	Ruscic W1RO
11.7	2698.4	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.99 ± 0.05 eV	Holzmeier 2013, est unc
11.7	2698.1	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.97 ± 0.05 eV	Bock 1987a, est unc, as quoted by NIST WebBook, Bock 1987
7.3	2700.8	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 185.39 ± 1.50 kcal/mol	Ruscic W1RO
6.4	2700.7	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 184.82 ± 1.60 kcal/mol	Ruscic CBS-n
6.4	2700.4	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 185.41 ± 1.60 kcal/mol	Ruscic G4
5.9	2698.2	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.88 ± 0.07 eV	Tarasenko 1986
5.5	2700.3	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 185.38 ± 1.72 kcal/mol	Ruscic G3X
5.5	2698.8	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.939 ± 0.073 eV	Ruscic G4
5.2	2698.11	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.938 ± 0.075 eV	Ruscic CBS-n, Zhou 2009
3.5	2700.6	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 185.12 ± 2.16 kcal/mol	Ruscic CBS-n
3.3	2698.7	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.934 ± 0.093 eV	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH2NH]+ (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
14.1	Methanimine	CH2NH (g)	96.38	88.47	± 0.34	kJ/mol	29.04126 ± 0.00083	2053-29-4*0
5.2	Methanediimine	HNCNH (g)	153.1	146.5	± 1.3	kJ/mol	42.04006 ± 0.00082	151-51-9*0
3.2	(1E)-Ethanimine	CH3CHNH (g, trans)	55.79	39.58	± 0.72	kJ/mol	43.0678 ± 0.0016	56003-81-7*0
3.2	Ethanimine	CH3CHNH (g)	55.79	41.16	± 0.72	kJ/mol	43.0678 ± 0.0016	20729-41-3*0
2.9	Methylimidogen	CH3N (g)	323.0	315.3	± 1.0	kJ/mol	29.04126 ± 0.00083	27770-42-9*0
2.7	(1Z)-Ethanimine	CH3CHNH (g, cis)	58.9	44.2	± 1.4	kJ/mol	43.0678 ± 0.0016	56003-82-8*0
2.6	N-Methylenemethanamine	CH3NCH2 (g)	94.59	79.68	± 0.67	kJ/mol	43.0678 ± 0.0016	1761-67-7*0
2.2	Aminomethyl	CH2NH2 (g)	159.41	149.57	± 0.35	kJ/mol	30.04920 ± 0.00085	10507-29-6*0
2.1	Methylimidogen anion	[CH3N]- (g)	321.1	313.4	± 1.3	kJ/mol	29.04181 ± 0.00083	82539-34-2*0
1.9	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0

Most Influential reactions involving [CH2NH]+ (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
0.191	2698.12	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.943 ± 0.040 eV	Ruscic W1RO
0.122	2698.1	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.97 ± 0.05 eV	Bock 1987a, est unc, as quoted by NIST WebBook, Bock 1987
0.122	2698.4	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.99 ± 0.05 eV	Holzmeier 2013, est unc
0.073	2700.8	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 185.39 ± 1.50 kcal/mol	Ruscic W1RO
0.064	2700.7	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 184.82 ± 1.60 kcal/mol	Ruscic CBS-n
0.064	2700.4	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 185.41 ± 1.60 kcal/mol	Ruscic G4
0.062	2698.2	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.88 ± 0.07 eV	Tarasenko 1986
0.057	2698.8	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.939 ± 0.073 eV	Ruscic G4
0.055	2700.3	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 185.38 ± 1.72 kcal/mol	Ruscic G3X
0.054	2698.11	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.938 ± 0.075 eV	Ruscic CBS-n, Zhou 2009
0.035	2700.6	[CH2NH]+ (g) → C (g) + 3 H (g) + N (g)	Δ_rH°(0 K) = 185.12 ± 2.16 kcal/mol	Ruscic CBS-n
0.035	2698.7	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.934 ± 0.093 eV	Ruscic G3X
0.031	2698.10	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.929 ± 0.099 eV	Ruscic CBS-n
0.030	2698.3	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 10.0 ± 0.1 eV	Peel 1975
0.007	2698.13	CH2NH (g) → [CH2NH]+ (g)	Δ_rH°(0 K) = 9.9 ± 0.2 eV	Nguyen 1994

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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.