Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Dicarbon monoxide cation

Formula: [CCO]+ (g)

CAS RN: 12287-08-0

ATcT ID: 12287-08-0*0

SMILES: [C+]=C=O

InChI: InChI=1S/C2O/c1-2-3/q+1

InChIKey: CSOYZQHPYQTARH-UHFFFAOYSA-N

Hills Formula: C2O1+

2D Image:

Aliases: [CCO]+; Dicarbon monoxide cation; Dicarbon monoxide ion (1+); Dicarbon oxide cation; Dicarbon oxide ion (1+); Carbon suboxide cation; Carbon suboxide ion (1+); Carbonylcarbene cation; Carbonylcarbene ion (1+); Carbon oxide cation; Carbon oxide ion (1+); CCO+; [OCC]+; OCC+; 83483-97-0; 2-Oxo-1-Ethenylium-1-yl

Relative Molecular Mass: 40.0203 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1433.9	1439.0	± 2.1	kJ/mol

3D Image of [CCO]+ (g)

spin ON spin OFF

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

The 10 contributors listed below account for 92.8% of the provenance of Δ_fH° of [CCO]+ (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
24.8	4114.8	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.979 ± 0.040 eV	Ruscic W1RO
11.1	4118.8	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 55.47 ± 1.50 kcal/mol	Ruscic W1RO
9.8	4118.4	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 57.56 ± 1.60 kcal/mol	Ruscic G4
9.8	4118.7	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 55.95 ± 1.60 kcal/mol	Ruscic CBS-n
8.5	4118.3	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 57.76 ± 1.72 kcal/mol	Ruscic G3X
7.4	4114.4	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.924 ± 0.073 eV	Ruscic G4
7.0	4114.7	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.963 ± 0.075 eV	Ruscic CBS-n
5.3	4118.6	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 56.21 ± 2.16 kcal/mol	Ruscic CBS-n
4.6	4114.3	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.957 ± 0.093 eV	Ruscic G3X
4.0	4114.6	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.946 ± 0.099 eV	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CCO]+ (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
21.5	Dicarbon monoxide	CCO (g, triplet)	377.12	381.16	± 0.83	kJ/mol	40.0208 ± 0.0016	12071-23-7*1
21.5	Dicarbon monoxide	CCO (g)	377.12	381.16	± 0.83	kJ/mol	40.0208 ± 0.0016	12071-23-7*0
21.5	Dicarbon monoxide anion	[CCO]- (g)	154.18	157.82	± 0.83	kJ/mol	40.0213 ± 0.0016	87191-88-6*0
21.5	Dicarbon monoxide	CCO (g, singlet)	440.22	444.55	± 0.83	kJ/mol	40.0208 ± 0.0016	12071-23-7*2
5.7	COC vdW	(CO)(C) (g)	589.7	598.5	± 1.5	kJ/mol	40.0208 ± 0.0016	12071-24-80
5.7	COC vdW	(CO)(C) (g, triplet)	589.7	598.5	± 1.5	kJ/mol	40.0208 ± 0.0016	12071-24-81
5.3	C=O=C	COC (g, triplet)	653.0	657.3	± 1.5	kJ/mol	40.0208 ± 0.0016	12071-23-71
4.0	COC vdW	(CO)(C) (g, singlet)	726.3	734.6	± 1.7	kJ/mol	40.0208 ± 0.0016	12071-24-82
4.0	C=O=C	COC (g, singlet)	721.9	726.3	± 1.6	kJ/mol	40.0208 ± 0.0016	12071-23-72
3.6	C=O=C anion	[COC]- (g)	550.3	554.1	± 1.7	kJ/mol	40.0213 ± 0.0016	87191-88-60

Most Influential reactions involving [CCO]+ (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
0.292	4114.8	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.979 ± 0.040 eV	Ruscic W1RO
0.112	4118.8	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 55.47 ± 1.50 kcal/mol	Ruscic W1RO
0.098	4118.7	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 55.95 ± 1.60 kcal/mol	Ruscic CBS-n
0.098	4118.4	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 57.56 ± 1.60 kcal/mol	Ruscic G4
0.087	4114.4	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.924 ± 0.073 eV	Ruscic G4
0.085	4118.3	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 57.76 ± 1.72 kcal/mol	Ruscic G3X
0.083	4114.7	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.963 ± 0.075 eV	Ruscic CBS-n
0.054	4118.6	[CCO]+ (g) → 2 C (g) + O (g)	Δ_rH°(0 K) = 56.21 ± 2.16 kcal/mol	Ruscic CBS-n
0.054	4114.3	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.957 ± 0.093 eV	Ruscic G3X
0.047	4114.6	CCO (g, triplet) → [CCO]+ (g)	Δ_rH°(0 K) = 10.946 ± 0.099 eV	Ruscic CBS-n
0.025	6067.2	OCCCO (g) → [CCO]+ (g) + CO (g)	Δ_rH°(0 K) = 14.56 ± 0.15 eV	Chen 1994, AE corr, note unc3
0.006	6067.1	OCCCO (g) → [CCO]+ (g) + CO (g)	Δ_rH°(0 K) = 14.8 ± 0.3 eV	Chen 1994, AE corr, note unc3

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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
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		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		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 [8,9]).
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.