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

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Formylimidogen	HC(O)N (g, triplet)		245.3	242.2	± 4.6	kJ/mol	43.02478 ± 0.00086	42288-92-6*1

Representative Geometry of HC(O)N (g, triplet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of HC(O)N (g, triplet)

The 6 contributors listed below account for 98.9% of the provenance of Δ_fH° of HC(O)N (g, triplet).

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
20.5	3721.4	HC(O)N (g, singlet) → HONC (g)	Δ_rH°(0 K) = -2.50 ± 1.2 kcal/mol	Ruscic W1RO
20.2	3722.4	HC(O)N (g, singlet) → HC(O)N (g, triplet)	Δ_rH°(0 K) = 20 ± 420 cm-1	Ruscic W1RO
17.6	3722.2	HC(O)N (g, singlet) → HC(O)N (g, triplet)	Δ_rH°(0 K) = -59 ± 450 cm-1	Ruscic G4
17.5	3721.2	HC(O)N (g, singlet) → HONC (g)	Δ_rH°(0 K) = -2.37 ± 1.3 kcal/mol	Ruscic G4
11.5	3721.3	HC(O)N (g, singlet) → HONC (g)	Δ_rH°(0 K) = -2.27 ± 1.6 kcal/mol	Ruscic CBS-n
11.3	3722.3	HC(O)N (g, singlet) → HC(O)N (g, triplet)	Δ_rH°(0 K) = 17 ± 560 cm-1	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HC(O)N (g, 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
71.2	Formylimidogen	HC(O)N (g, singlet)	245.4	242.2	± 3.3	kJ/mol	43.02478 ± 0.00086	42288-92-6*2
10.4	Isofulminic acid	HONC (g)	235.38	233.67	± 0.48	kJ/mol	43.02478 ± 0.00086	506-85-4*0
5.4	Fulminic acid	HCNO (g)	170.92	169.46	± 0.49	kJ/mol	43.02478 ± 0.00086	51060-05-0*0
5.1	Cyanic acid	HOCN (g)	-12.20	-14.91	± 0.49	kJ/mol	43.02478 ± 0.00086	420-05-3*0
4.6	Isocyanic acid	HNCO (g)	-115.85	-118.84	± 0.31	kJ/mol	43.02478 ± 0.00086	75-13-8*0
3.0	Cyanooxidanyl	NCO (g)	127.02	127.49	± 0.35	kJ/mol	42.01684 ± 0.00086	22400-26-6*0
2.8	Isocyanic acid cation	[HNCO]+ (g)	1003.10	1000.43	± 0.51	kJ/mol	43.02423 ± 0.00086	444010-28-0*0
2.0	Cyanate	[NCO]- (g)	-221.10	-221.32	± 0.54	kJ/mol	42.01739 ± 0.00086	661-20-1*0
1.7	Isofulminic acid cation	[HONC]+ (g)	1377.1	1375.0	± 2.9	kJ/mol	43.02423 ± 0.00086	117800-60-9*0
1.7	Cyanato cation	[NCO]+ (g)	1261.56	1262.06	± 0.59	kJ/mol	42.01629 ± 0.00086	17247-99-3*0

Most Influential reactions involving HC(O)N (g, 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
0.410	3722.4	HC(O)N (g, singlet) → HC(O)N (g, triplet)	Δ_rH°(0 K) = 20 ± 420 cm-1	Ruscic W1RO
0.358	3722.2	HC(O)N (g, singlet) → HC(O)N (g, triplet)	Δ_rH°(0 K) = -59 ± 450 cm-1	Ruscic G4
0.231	3722.3	HC(O)N (g, singlet) → HC(O)N (g, triplet)	Δ_rH°(0 K) = 17 ± 560 cm-1	Ruscic CBS-n

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 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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4		L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton, Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules. J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
5		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)
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.

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

Representative Geometry of HC(O)N (g, triplet)

Top contributors to the provenance of ΔfH° of HC(O)N (g, triplet)

Top 10 species with enthalpies of formation correlated to the ΔfH° of HC(O)N (g, triplet)

Most Influential reactions involving HC(O)N (g, triplet)

Top contributors to the provenance of Δ_fH° of HC(O)N (g, triplet)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HC(O)N (g, triplet)