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].

Cyanomethyl

Formula: CH2CN (g)

CAS RN: 2932-82-3

ATcT ID: 2932-82-3*0

SMILES: [CH2]C#N

InChI: InChI=1S/C2H2N/c1-2-3/h1H2

InChIKey: XSTKDMFTWATIQP-UHFFFAOYSA-N

Hills Formula: C2H2N1

2D Image:

Aliases: CH2CN; Cyanomethyl; Methylenecyanide

Relative Molecular Mass: 40.0440 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
262.85	259.97	± 0.53	kJ/mol

3D Image of CH2CN (g)

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Top contributors to the provenance of Δ_fH° of CH2CN (g)

The 20 contributors listed below account only for 54.5% of the provenance of Δ_fH° of CH2CN (g).
A total of 136 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
12.7	2727.6	CH2CN (g) → 2 C (g) + 2 H (g) + N (g)	Δ_rH°(0 K) = 492.78 ± 0.35 kcal/mol	Karton 2017
12.2	2732.1	2 CH4 (g) + NH3 (g) → CH2CN (g) + 9/2 H2 (g)	Δ_rH°(0 K) = 435.33 ± 1.5 kJ/mol	Klippenstein 2017
3.0	5572.1	CH2NN (g) + [CH2CN]- (g) → [HCNN]- (g) + CH3CN (g)	Δ_rH°(298.15 K) = -0.40 ± 0.12 kcal/mol	Clifford 1998a
3.0	2758.6	HCCNH (g) → CH2CN (g)	Δ_rH°(0 K) = -132.55 ± 1.5 kJ/mol	Klippenstein 2017
2.4	2759.6	HCCNH (g) + CH4 (g) → CH3NH (g) + HCCH (g)	Δ_rH°(0 K) = 87.84 ± 1.5 kJ/mol	Klippenstein 2017
2.4	2717.1	2 CH3CN (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 3 H2O (l) + N2 (g)	Δ_rH°(298.15 K) = -2512.56 ± 0.60 kJ/mol	An 1983
1.8	2736.6	[CH2CN]- (g) + CH3OH (g) → CH3CN (g) + [CH3O]- (g)	Δ_rH°(0 K) = 8.41 ± 0.8 kcal/mol	Ruscic W1RO
1.6	2734.5	CH2CN (g) + CH3CCH (g) → CH3CN (g) + CH2CCH (g)	Δ_rH°(0 K) = -4.94 ± 0.85 kcal/mol	Ruscic W1RO
1.5	2717.2	2 CH3CN (cr,l) + 11/2 O2 (g) → 4 CO2 (g) + 3 H2O (l) + N2 (g)	Δ_rH°(298.15 K) = -2512.76 ± 0.74 kJ/mol	Barnes 1976, An 1983
1.5	2735.6	CH3CN (g) → [CH2CN]- (g) + H+ (g)	Δ_rH°(0 K) = 373.50 ± 0.90 kcal/mol	Ruscic W1RO
1.4	2734.1	CH2CN (g) + CH3CCH (g) → CH3CN (g) + CH2CCH (g)	Δ_rH°(0 K) = -5.09 ± 0.90 kcal/mol	Ruscic G3X
1.4	2734.2	CH2CN (g) + CH3CCH (g) → CH3CN (g) + CH2CCH (g)	Δ_rH°(0 K) = -5.22 ± 0.90 kcal/mol	Ruscic G4
1.4	2734.4	CH2CN (g) + CH3CCH (g) → CH3CN (g) + CH2CCH (g)	Δ_rH°(0 K) = -5.05 ± 0.90 kcal/mol	Ruscic CBS-n
1.2	5571.5	CH2NN (g) + F- (g) → [HCNN]- (g, singlet) + HF (g)	Δ_rH°(0 K) = 1.90 ± 0.8 kcal/mol	Ruscic W1RO
1.1	2734.3	CH2CN (g) + CH3CCH (g) → CH3CN (g) + CH2CCH (g)	Δ_rH°(0 K) = -4.87 ± 1.0 kcal/mol	Ruscic CBS-n
1.1	2736.5	[CH2CN]- (g) + CH3OH (g) → CH3CN (g) + [CH3O]- (g)	Δ_rH°(0 K) = 8.01 ± 1.0 kcal/mol	Ruscic CBS-n
1.1	2736.3	[CH2CN]- (g) + CH3OH (g) → CH3CN (g) + [CH3O]- (g)	Δ_rH°(0 K) = 7.96 ± 1.0 kcal/mol	Ruscic G4
1.0	5569.5	CH2NN (g) → [HCNN]- (g, singlet) + H+ (g)	Δ_rH°(0 K) = 372.83 ± 0.90 kcal/mol	Ruscic W1RO
0.9	2747.6	CH3NC (g) + [CH2CN]- (g) → [CH2NC]- (g) + CH3CN (g)	Δ_rH°(0 K) = 8.96 ± 0.8 kcal/mol	Ruscic W1RO
0.8	7576.5	[CH2CCN]- (g) + CH3CN (g) → CH2CHCN (g, singlet) + [CH2CN]- (g)	Δ_rH°(0 K) = 0.38 ± 0.8 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2CN (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
99.9	Cyanomethanide	[CH2CN]- (g)	113.70	110.88	± 0.53	kJ/mol	40.0446 ± 0.0016	21438-99-3*0
88.1	Cyanomethylium	[CH2CN]+ (g)	1256.24	1253.60	± 0.61	kJ/mol	40.0435 ± 0.0016	34430-18-7*0
28.3	Ethynylamidogen	HCCNH (g)	395.30	393.27	± 0.96	kJ/mol	40.0440 ± 0.0016	73456-14-1*0
28.2	Isocyanomethyl	CH2NC (g)	363.3	360.9	± 1.1	kJ/mol	40.0440 ± 0.0016	70971-59-4*0
26.8	Acetonitrile	CH3CN (g)	81.15	74.09	± 0.24	kJ/mol	41.0520 ± 0.0016	75-05-8*0
23.1	Acetonitrile	CH3CN (cr,l)		40.64	± 0.22	kJ/mol	41.0520 ± 0.0016	75-05-8*500
21.4	Isocyanomethanide	[CH2NC]- (g)	254.05	251.01	± 0.89	kJ/mol	40.0446 ± 0.0016	81704-80-5*0
20.6	Cyanomethylene	HCCN (g, triplet)	479.7	483.0	± 1.1	kJ/mol	39.0361 ± 0.0016	2612-62-6*1
-31.0	Diazomethane cation	[CH2NN]+ (g)	1141.84	1135.56	± 0.87	kJ/mol	42.03951 ± 0.00082	58852-13-4*0
-31.2	Diazomethane	CH2NN (g)	273.53	267.26	± 0.86	kJ/mol	42.04006 ± 0.00082	334-88-3*0

Most Influential reactions involving CH2CN (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
0.993	2729.1	[CH2CN]- (g) → CH2CN (g)	Δ_rH°(0 K) = 12468 ± 2 cm-1	Weichman 2014
0.966	2728.1	CH2CN (g) → [CH2CN]+ (g)	Δ_rH°(0 K) = 10.296 ± 0.003 eV	Garcia 2017
0.400	2758.6	HCCNH (g) → CH2CN (g)	Δ_rH°(0 K) = -132.55 ± 1.5 kJ/mol	Klippenstein 2017
0.131	2727.6	CH2CN (g) → 2 C (g) + 2 H (g) + N (g)	Δ_rH°(0 K) = 492.78 ± 0.35 kcal/mol	Karton 2017
0.126	2732.1	2 CH4 (g) + NH3 (g) → CH2CN (g) + 9/2 H2 (g)	Δ_rH°(0 K) = 435.33 ± 1.5 kJ/mol	Klippenstein 2017
0.095	7619.5	CH2CN (g) + CH2 (g, triplet) → HCCN (g, triplet) + CH3 (g)	Δ_rH°(0 K) = -5.82 ± 0.85 kcal/mol	Ruscic W1RO
0.085	7619.1	CH2CN (g) + CH2 (g, triplet) → HCCN (g, triplet) + CH3 (g)	Δ_rH°(0 K) = -5.56 ± 0.90 kcal/mol	Ruscic G3X
0.085	7619.2	CH2CN (g) + CH2 (g, triplet) → HCCN (g, triplet) + CH3 (g)	Δ_rH°(0 K) = -5.42 ± 0.90 kcal/mol	Ruscic G4
0.085	7619.4	CH2CN (g) + CH2 (g, triplet) → HCCN (g, triplet) + CH3 (g)	Δ_rH°(0 K) = -6.66 ± 0.90 kcal/mol	Ruscic CBS-n
0.075	2749.5	CH3NC (g) + CH2CN (g) → CH2NC (g) + CH3CN (g)	Δ_rH°(0 K) = -0.56 ± 0.85 kcal/mol	Ruscic W1RO
0.068	7619.3	CH2CN (g) + CH2 (g, triplet) → HCCN (g, triplet) + CH3 (g)	Δ_rH°(0 K) = -6.63 ± 1.0 kcal/mol	Ruscic CBS-n
0.067	2749.1	CH3NC (g) + CH2CN (g) → CH2NC (g) + CH3CN (g)	Δ_rH°(0 K) = -0.16 ± 0.90 kcal/mol	Ruscic G3X
0.067	2749.4	CH3NC (g) + CH2CN (g) → CH2NC (g) + CH3CN (g)	Δ_rH°(0 K) = -0.31 ± 0.90 kcal/mol	Ruscic CBS-n
0.067	2749.2	CH3NC (g) + CH2CN (g) → CH2NC (g) + CH3CN (g)	Δ_rH°(0 K) = -0.34 ± 0.90 kcal/mol	Ruscic G4
0.054	2749.3	CH3NC (g) + CH2CN (g) → CH2NC (g) + CH3CN (g)	Δ_rH°(0 K) = 0.14 ± 1.0 kcal/mol	Ruscic CBS-n
0.040	2743.5	CH2NC (g) → CH2CN (g)	Δ_rH°(0 K) = -23.93 ± 1.2 kcal/mol	Ruscic W1RO
0.035	2758.5	HCCNH (g) → CH2CN (g)	Δ_rH°(0 K) = -31.72 ± 1.2 kcal/mol	Ruscic W1RO
0.034	2743.4	CH2NC (g) → CH2CN (g)	Δ_rH°(0 K) = -23.59 ± 1.3 kcal/mol	Ruscic CBS-n
0.034	2743.2	CH2NC (g) → CH2CN (g)	Δ_rH°(0 K) = -23.53 ± 1.3 kcal/mol	Ruscic G4
0.030	2758.4	HCCNH (g) → CH2CN (g)	Δ_rH°(0 K) = -32.12 ± 1.3 kcal/mol	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. 1.130 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.