Selected ATcT [1, 2] enthalpy of formation based on version 1.122g of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122e [4] to include results centered on the determination of the appearance energy of CH3+ from CH4. [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Hydrogen isocyanideHNC (g)[C]=N191.98192.36± 0.37kJ/mol27.02538 ±
0.00081		6914-07-4*0

Representative Geometry of HNC (g)

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Top contributors to the provenance of ΔfH° of HNC (g)

The 20 contributors listed below account only for 88.5% of the provenance of ΔfH° of HNC (g).
A total of 25 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
32.62258.10 HCN (g) → HNC (g) ΔrH°(0 K) = 5236 ± 50 cm-1Nguyen 2015a
10.62259.3 HCN (g) → HNC (g) ΔrH°(0 K) = 14.88 ± 0.25 kcal/molKarton 2011
8.12258.12 HCN (g) → HNC (g) ΔrH°(0 K) = 5201 ± 100 cm-1Dawes 2009, est unc
8.12258.11 HCN (g) → HNC (g) ΔrH°(0 K) = 5185.64 ± 100 cm-1van Mourik 2001, Barber 2002, est unc, Sun 2015
8.02253.11 HNC (g) → C (g) + N (g) + H (g) ΔrH°(0 K) = 288.27 ± 0.30 kcal/molKarton 2011
4.12259.2 HCN (g) → HNC (g) ΔrH°(0 K) = 14.94 ± 0.4 kcal/molKarton 2011
3.22259.8 HCN (g) → HNC (g) ΔrH°(0 K) = 62.7 ± 1.9 kJ/molVogiatzis 2014, est unc
2.62259.4 HCN (g) → HNC (g) ΔrH°(0 K) = 14.69 ± 0.50 kcal/molPuzzarini 2010, est unc
2.32253.10 HNC (g) → C (g) + N (g) + H (g) ΔrH°(0 K) = 288.14 ± 0.56 kcal/molKarton 2011
2.22259.7 HCN (g) → HNC (g) ΔrH°(0 K) = 62.7 ± 2.3 kJ/molKlopper 2010a, est unc
1.22288.11 CH3CN (g) → CH3NC (g) ΔrH°(0 K) = 103.6 ± 1.9 kJ/molVogiatzis 2014, est unc
0.82288.10 CH3CN (g) → CH3NC (g) ΔrH°(0 K) = 103.3 ± 2.3 kJ/molKlopper 2010a, est unc
0.72289.7 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -40.9 ± 1.5 kJ/molVogiatzis 2014, est unc
0.52259.1 HCN (g) → HNC (g) ΔrH°(0 K) = 14.85 ± 1.1 kcal/molKarton 2011
0.52289.6 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -40.6 ± 1.8 kJ/molKlopper 2010a, est unc
0.52263.1 [HNC]+ (g) + Xe (g) → Xe+ (g) + HNC (g) ΔrH°(300 K) = 0.09 ± 0.02 eVHansel 1998
0.42258.8 HCN (g) → HNC (g) ΔrH°(0 K) = 5090 ± 420 cm-1Ruscic W1RO
0.42258.4 HCN (g) → HNC (g) ΔrH°(0 K) = 5175 ± 450 cm-1Ruscic G4
0.32253.9 HNC (g) → C (g) + N (g) + H (g) ΔrH°(0 K) = 288.10 ± 1.35 kcal/molKarton 2011
0.32258.7 HCN (g) → HNC (g) ΔrH°(0 K) = 5014 ± 455 cm-1Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the ΔfH° of HNC (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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
99.8 Hydrogen isocyanide anion[HNC]- (g)[C-]=N191.54191.72± 0.37kJ/mol27.02593 ±
0.00081		96913-22-3*0
25.9 IsocyanomethaneCH3NC (g)C[N+]#[C-]183.79177.31± 0.82kJ/mol41.0520 ±
0.0016		593-75-9*0
22.4 Hydrogen cyanideHCN (g)C#N129.661129.276± 0.090kJ/mol27.02538 ±
0.00081		74-90-8*0
22.3 Hydrogen cyanide anion[HCN]- (g)[CH-]#N129.509129.031± 0.090kJ/mol27.02593 ±
0.00081		12334-27-9*0
21.3 Cyanide[CN]- (g)[C-]#N63.95667.242± 0.094kJ/mol26.01799 ±
0.00080		57-12-5*0
17.8 Hydrogen isocyanide cation[HNC]+ (g)[C+]=N1352.91352.9± 1.3kJ/mol27.02483 ±
0.00081		74158-11-5*0
11.9 AcetyleneHCCH (g)C#C228.82228.26± 0.13kJ/mol26.0373 ±
0.0016		74-86-2*0
11.9 Acetylene cation[HCCH]+ (g)C#[CH+]1328.831328.17± 0.13kJ/mol26.0367 ±
0.0016		25641-79-6*0
10.6 NitrilomethylCN (g)[C]#N436.73440.01± 0.15kJ/mol26.01744 ±
0.00080		2074-87-5*0
10.6 Hydrogen cyanide cation[HCN]+ (g)[CH+]#N1442.521442.05± 0.20kJ/mol27.02483 ±
0.00081		12601-62-6*0

Most Influential reactions involving HNC (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
0.7802255.1 [HNC]- (g) → HNC (g) ΔrH°(0 K) = 35.7 ± 2 cm-1Peterson 2002, est unc
0.4092263.1 [HNC]+ (g) + Xe (g) → Xe+ (g) + HNC (g) ΔrH°(300 K) = 0.09 ± 0.02 eVHansel 1998
0.3482258.10 HCN (g) → HNC (g) ΔrH°(0 K) = 5236 ± 50 cm-1Nguyen 2015a
0.2552289.7 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -40.9 ± 1.5 kJ/molVogiatzis 2014, est unc
0.1772289.6 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -40.6 ± 1.8 kJ/molKlopper 2010a, est unc
0.1132259.3 HCN (g) → HNC (g) ΔrH°(0 K) = 14.88 ± 0.25 kcal/molKarton 2011
0.1052255.4 [HNC]- (g) → HNC (g) ΔrH°(0 K) = 42.41 ± 5 (×1.091) cm-1Sindelka 2004, est unc
0.1022254.8 HNC (g) → [HNC]+ (g) ΔrH°(0 K) = 12.019 ± 0.040 eVRuscic W1RO
0.1002255.2 [HNC]- (g) → HNC (g) ΔrH°(0 K) = 42.5 ± 5 (×1.114) cm-1Skurski 2001, est unc
0.0872258.12 HCN (g) → HNC (g) ΔrH°(0 K) = 5201 ± 100 cm-1Dawes 2009, est unc
0.0872258.11 HCN (g) → HNC (g) ΔrH°(0 K) = 5185.64 ± 100 cm-1van Mourik 2001, Barber 2002, est unc, Sun 2015
0.0822253.11 HNC (g) → C (g) + N (g) + H (g) ΔrH°(0 K) = 288.27 ± 0.30 kcal/molKarton 2011
0.0452289.5 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -9.93 ± 0.85 kcal/molRuscic W1RO
0.0442259.2 HCN (g) → HNC (g) ΔrH°(0 K) = 14.94 ± 0.4 kcal/molKarton 2011
0.0402289.2 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -9.08 ± 0.90 kcal/molRuscic G4
0.0402289.1 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -9.70 ± 0.90 kcal/molRuscic G3X
0.0402289.4 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -9.57 ± 0.90 kcal/molRuscic CBS-n
0.0342259.8 HCN (g) → HNC (g) ΔrH°(0 K) = 62.7 ± 1.9 kJ/molVogiatzis 2014, est unc
0.0322289.3 CH3NC (g) + HCN (g) → CH3CN (g) + HNC (g) ΔrH°(0 K) = -9.56 ± 1.0 kcal/molRuscic CBS-n
0.0302254.4 HNC (g) → [HNC]+ (g) ΔrH°(0 K) = 12.051 ± 0.073 eVRuscic G4
References (for your convenience, also available in RIS and BibTex format)
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 21st 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. 1.122g of the Thermochemical Network (2019); available at ATcT.anl.gov
4   J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison,
Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate.
J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
5   Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng,
A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+.
Phys. Chem. Chem. Phys. 19, 9592-9605 (2017) [DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection)
6   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]
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.