Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Hydroxymethyliumylidene

Formula: [COH]+ (g)

CAS RN: 60528-75-8

ATcT ID: 60528-75-8*0

SMILES: [C+]O

InChI: InChI=1S/CHO/c1-2/h2H/q+1

InChIKey: FIRPXVMETWVPCB-UHFFFAOYSA-N

Hills Formula: C1H1O1+

2D Image:

Aliases: Hydroxymethyliumylidene; Hydroxymethyliumylidene ion; Hydroxymethyliumylidene cation; Hydroxymethyliumylidene ion (1+); Isoformylium; Isoformylium ion; Isoformylium cation; Isoformylium ion (1+); Isoformyl cation; Isoformyl ion (1+); Hydroxymethylidyne cation; Hydroxymethylidyne ion (1+); [COH]+; COH+; [HOC]+; HOC+; 97467-05-5

Relative Molecular Mass: 29.01749 ± 0.00086

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
986.01	987.65	± 0.83	kJ/mol

3D Image of [COH]+ (g)

spin ON spin OFF

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

The 18 contributors listed below account for 90.6% of the provenance of Δ_fH° of [COH]+ (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
15.4	3124.4	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.81 ± 0.5 kcal/mol	Martin 1993
11.8	3124.5	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 13224 ± 200 cm-1	Mladenovic 1998, est unc
10.7	3124.3	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.78 ± 0.6 kcal/mol	Martin 1993
8.0	3129.4	[COH]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 102.36 ± 0.7 kcal/mol	Martin 1993, est unc
7.8	3124.8	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 38.12 ± 0.7 kcal/mol	Grunenberg 2003, Ruscic G3B3, est unc
6.0	3124.6	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.66 ± 0.8 kcal/mol	Yamaguchi 1994, est unc
5.3	3129.1	[COH]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 35953 ± 300 cm-1	Mladenovic 1998, est unc
4.0	3114.8	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.984 ± 0.040 eV	Ruscic W1RO
3.9	3129.3	[COH]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 102.68 ± 1 kcal/mol	Martin 1993, est unc
2.6	3123.8	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 38.23 ± 1.2 kcal/mol	Ruscic W1RO
2.2	3123.4	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.65 ± 1.3 kcal/mol	Ruscic G4
2.2	3123.7	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.60 ± 1.3 kcal/mol	Ruscic CBS-n
1.9	3123.3	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 38.75 ± 1.4 kcal/mol	Ruscic G3X
1.8	3124.7	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 160.6 ± 6 kJ/mol	Ma 1992, est unc
1.7	3117.8	[COH]+ (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 44.70 ± 1.50 kcal/mol	Ruscic W1RO
1.5	3117.4	[COH]+ (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 45.55 ± 1.60 kcal/mol	Ruscic G4
1.5	3117.7	[COH]+ (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 45.34 ± 1.60 kcal/mol	Ruscic CBS-n
1.5	3123.6	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.83 ± 1.6 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [COH]+ (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
8.5	Oxomethylium	[HCO]+ (g)	827.766	827.182	± 0.094	kJ/mol	29.01749 ± 0.00086	17030-74-9*0
8.5	Formyl	HCO (g)	41.390	41.764	± 0.094	kJ/mol	29.01804 ± 0.00086	2597-44-6*0
8.5	Formaldehyde	CH2O (g, triplet)	196.011	192.708	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*1
8.5	Formaldehyde	CH2O (g, ortho singlet)	-105.254	-109.220	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*22
8.5	Formaldehyde	CH2O (g, para singlet)	-105.380	-109.220	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*21
8.5	Formaldehyde	CH2O (g, singlet)	-105.380	-109.220	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*2
8.5	Formaldehyde	CH2O (g)	-105.380	-109.220	± 0.094	kJ/mol	30.02598 ± 0.00087	50-00-0*0
8.3	Formaldehyde cation	[CH2O]+ (g)	944.862	941.241	± 0.096	kJ/mol	30.02543 ± 0.00087	54288-05-0*0
8.1	Isoformyl	COH (g)	217.25	217.64	± 0.69	kJ/mol	29.01804 ± 0.00086	71080-92-7*0
3.7	Formaldehyde	CH2O (aq, unhydrol)		-165.65	± 0.22	kJ/mol	30.02598 ± 0.00087	50-00-0*1000

Most Influential reactions involving [COH]+ (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
0.156	3124.4	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.81 ± 0.5 kcal/mol	Martin 1993
0.119	3124.5	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 13224 ± 200 cm-1	Mladenovic 1998, est unc
0.108	3124.3	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.78 ± 0.6 kcal/mol	Martin 1993
0.080	3129.4	[COH]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 102.36 ± 0.7 kcal/mol	Martin 1993, est unc
0.079	3124.8	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 38.12 ± 0.7 kcal/mol	Grunenberg 2003, Ruscic G3B3, est unc
0.071	3114.8	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.984 ± 0.040 eV	Ruscic W1RO
0.061	3124.6	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.66 ± 0.8 kcal/mol	Yamaguchi 1994, est unc
0.053	3129.1	[COH]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 35953 ± 300 cm-1	Mladenovic 1998, est unc
0.039	3129.3	[COH]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 102.68 ± 1 kcal/mol	Martin 1993, est unc
0.027	3123.8	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 38.23 ± 1.2 kcal/mol	Ruscic W1RO
0.023	3123.7	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.60 ± 1.3 kcal/mol	Ruscic CBS-n
0.023	3123.4	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.65 ± 1.3 kcal/mol	Ruscic G4
0.021	3114.4	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.974 ± 0.073 eV	Ruscic G4
0.020	3114.7	COH (g) → [COH]+ (g)	Δ_rH°(0 K) = 7.932 ± 0.075 eV	Ruscic CBS-n
0.020	3123.3	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 38.75 ± 1.4 kcal/mol	Ruscic G3X
0.019	3124.7	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 160.6 ± 6 kJ/mol	Ma 1992, est unc
0.017	3117.8	[COH]+ (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 44.70 ± 1.50 kcal/mol	Ruscic W1RO
0.015	3117.4	[COH]+ (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 45.55 ± 1.60 kcal/mol	Ruscic G4
0.015	3117.7	[COH]+ (g) → H (g) + O (g) + C (g)	Δ_rH°(0 K) = 45.34 ± 1.60 kcal/mol	Ruscic CBS-n
0.015	3123.6	[HCO]+ (g) → [COH]+ (g)	Δ_rH°(0 K) = 37.83 ± 1.6 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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.