Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Nitrilomethyl

Formula: CN (g)

CAS RN: 2074-87-5

ATcT ID: 2074-87-5*0

SMILES: [C]#N

InChI: InChI=1S/CN/c1-2

InChIKey: JEVCWSUVFOYBFI-UHFFFAOYSA-N

Hills Formula: C1N1

2D Image:

Aliases: CN; Nitrilomethyl; Cyano radical; Cyano; Cyanide radical; Monocyanogen; Cyanogen radical; Cyanogen; Carbon mononitride; Carbon nitride; Carbon nitride radical; Nitrile; Carbonitrile; 15808-32-9; 211750-61-7

Relative Molecular Mass: 26.01744 ± 0.00080

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
436.72	440.01	± 0.14	kJ/mol

3D Image of CN (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 43.8% of the provenance of Δ_fH° of CN (g).
A total of 177 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
5.2	2704.1	[CN]- (g) → CN (g)	Δ_rH°(0 K) = 3.862 ± 0.004 eV	Bradforth 1993
4.5	2701.4	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 744.81 ± 0.56 kJ/mol	Harding 2008
4.5	2779.12	HCN (g) → CN (g) + H (g)	Δ_rH°(0 K) = 43729 ± 35 cm-1	Makhnev 2018
3.6	2700.8	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 178.18 ± 0.15 kcal/mol	Karton 2008
2.9	2701.2	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 745.90 ± 0.70 kJ/mol	Harding 2008
2.3	2705.6	[CN]- (g) → CN (g)	Δ_rH°(0 K) = 3.867 ± 0.006 eV	Feller 2016, note unc2
2.0	2699.11	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 178.20 ± 0.20 kcal/mol	Feller 2014
2.0	2701.5	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 745.40 ± 0.84 kJ/mol	Harding 2008
1.6	2701.3	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 744.33 ± 0.74 (×1.242) kJ/mol	Harding 2008
1.6	2780.11	HCN (g) → CN (g) + H (g)	Δ_rH°(0 K) = 523.78 ± 0.56 (×1.242) kJ/mol	Harding 2008
1.6	2780.9	HCN (g) → CN (g) + H (g)	Δ_rH°(0 K) = 522.84 ± 0.70 kJ/mol	Harding 2008
1.5	2701.7	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 744.30 ± 0.84 (×1.139) kJ/mol	Harding 2008
1.4	2710.7	CN (g) + HCCH (g) → CCH (g) + HCN (g)	Δ_rH°(0 K) = 6.74 ± 0.15 kcal/mol	Martin 2006, Karton 2006
1.3	2780.10	HCN (g) → CN (g) + H (g)	Δ_rH°(0 K) = 523.84 ± 0.74 (×1.022) kJ/mol	Harding 2008
1.3	2711.1	2 CN (g) → N2 (g) + C2 (g)	Δ_rH°(0 K) = -12.78 ± 0.50 kcal/mol	Feller 2014
1.3	2700.7	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 178.22 ± 0.25 kcal/mol	Martin 2006
1.1	2710.9	CN (g) + HCCH (g) → CCH (g) + HCN (g)	Δ_rH°(0 K) = 28.10 ± 0.70 kJ/mol	Harding 2008
1.1	2779.2	HCN (g) → CN (g) + H (g)	Δ_rH°(0 K) = 43710 ± 70 cm-1	Cook 2000
1.1	2780.12	HCN (g) → CN (g) + H (g)	Δ_rH°(0 K) = 522.69 ± 0.84 kJ/mol	Harding 2008
1.1	2780.14	HCN (g) → CN (g) + H (g)	Δ_rH°(0 K) = 523.62 ± 0.84 kJ/mol	Harding 2008

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CN (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
48.4	Hydrogen cyanide	HCN (g)	129.672	129.288	± 0.087	kJ/mol	27.02538 ± 0.00081	74-90-8*0
48.3	Hydrogen cyanide anion	[HCN]- (g)	129.521	129.042	± 0.087	kJ/mol	27.02593 ± 0.00081	12334-27-9*0
47.1	Cyanide	[CN]- (g)	63.968	67.254	± 0.091	kJ/mol	26.01799 ± 0.00080	57-12-5*0
28.3	Ethynyl	CCH (g)	563.74	567.85	± 0.15	kJ/mol	25.0293 ± 0.0016	2122-48-7*0
27.5	Cyanogen	NCCN (g)	308.16	310.11	± 0.41	kJ/mol	52.0349 ± 0.0016	460-19-5*0
27.2	Cyanogen	NCCN (cr,l)	273.92	289.17	± 0.42	kJ/mol	52.0349 ± 0.0016	460-19-5*500
26.8	Cyanogen cation	[NCCN]+ (g)	1598.23	1600.44	± 0.42	kJ/mol	52.0343 ± 0.0016	37354-81-7*0
26.7	Nitrilomethylium	[CN]+ (g)	1783.12	1786.61	± 0.48	kJ/mol	26.01689 ± 0.00080	12539-57-0*0
25.1	Carbon	C (g)	711.389	716.874	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
25.1	Carbon	C (g, triplet)	711.389	716.874	± 0.040	kJ/mol	12.01070 ± 0.00080	7440-44-0*1

Most Influential reactions involving CN (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
0.692	2856.1	[ICN]- (g) → I (g, 2P3/2) + CN (g)	Δ_rH°(0 K) = 4.69 ± 0.10 eV	Miller 2012, est unc
0.495	2703.10	CN (g) → [CN]+ (g)	Δ_rH°(0 K) = 321.757 ± 0.157 kcal/mol	Feller 2017a
0.469	2703.1	CN (g) → [CN]+ (g)	Δ_rH°(0 K) = 13.956 ± 0.007 eV	Gans 2017a
0.452	2852.2	ICN (g) → I (g) + CN (g)	Δ_rH°(0 K) = 26980 ± 200 cm-1	Costen 1999, note unc2
0.218	8174.1	CN (g) + SiH4 (g) → HCN (g) + SiH3 (g)	Δ_rH°(0 K) = -34.60 ± 0.30 kcal/mol	Burke 2021
0.115	2811.12	ClCN (g) → Cl (g) + CN (g)	Δ_rH°(0 K) = 100.55 ± 0.30 kcal/mol	Martin 2006, Karton 2006
0.095	2704.1	[CN]- (g) → CN (g)	Δ_rH°(0 K) = 3.862 ± 0.004 eV	Bradforth 1993
0.082	8050.6	NCNNN (g) → CN (g) + NNN (g)	Δ_rH°(0 K) = 4.011 ± 0.065 eV	Ruscic W1RO
0.078	2779.12	HCN (g) → CN (g) + H (g)	Δ_rH°(0 K) = 43729 ± 35 cm-1	Makhnev 2018
0.073	2833.1	BrCN (g) → Br (g) + CN (g)	Δ_rH°(0 K) = 3.77 ± 0.05 eV	Davis 1968
0.072	8050.3	NCNNN (g) → CN (g) + NNN (g)	Δ_rH°(0 K) = 4.015 ± 0.069 eV	Ruscic G4
0.072	8050.5	NCNNN (g) → CN (g) + NNN (g)	Δ_rH°(0 K) = 3.992 ± 0.069 eV	Ruscic CBS-n
0.072	2852.1	ICN (g) → I (g) + CN (g)	Δ_rH°(0 K) = 26580 ± 500 cm-1	Nadler 1985
0.065	2811.11	ClCN (g) → Cl (g) + CN (g)	Δ_rH°(0 K) = 100.37 ± 0.40 kcal/mol	Martin 2006, Karton 2006
0.062	2771.4	NCCN (g) → 2 CN (g)	Δ_rH°(0 K) = 134.96 ± 0.40 kcal/mol	Martin 2006
0.062	2771.3	NCCN (g) → 2 CN (g)	Δ_rH°(0 K) = 134.76 ± 0.40 kcal/mol	Martin 2006
0.061	8050.2	NCNNN (g) → CN (g) + NNN (g)	Δ_rH°(0 K) = 3.998 ± 0.075 eV	Ruscic G3X
0.056	2770.1	NCCN (g) → 2 CN (g)	Δ_rH°(0 K) = 47108 ± 50 (×2.954) cm-1	Huang 1992
0.052	2834.1	BrCN (g) → Br+ (g) + CN (g)	Δ_rH°(0 K) = 15.568 ± 0.058 (×1.022) eV	Dibeler 1967b, AE corr, est unc
0.051	2701.4	CN (g) → C (g) + N (g)	Δ_rH°(0 K) = 744.81 ± 0.56 kJ/mol	Harding 2008

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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
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.