Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Hydroxymethylene

Formula: HCOH (g, trans)
CAS RN: 19710-56-6
ATcT ID: 19710-56-6*1
SMILES: [CH]O
InChI: InChI=1S/CH2O/c1-2/h1-2H
InChIKey: UUOIGPDTLYBNGY-UHFFFAOYSA-N
Hills Formula: C1H2O1

2D Image:

[CH]O
Aliases: HCOH; Hydroxymethylene; Hydroxymethylidene; Hydroxycarbene; CHOH; HOCH
Relative Molecular Mass: 30.02598 ± 0.00087

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
112.70108.93± 0.27kJ/mol

3D Image of HCOH (g, trans)

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Top contributors to the provenance of ΔfH° of HCOH (g, trans)

The 20 contributors listed below account only for 78.6% of the provenance of ΔfH° of HCOH (g, trans).
A total of 51 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
12.43076.6 CH3OH (g) → HCOH (g, trans) H2 (g) ΔrH°(0 K) = 72.44 ± 0.17 kcal/molNguyen 2015a
11.73069.5 CH2O (g) → HCOH (g, trans) ΔrH°(0 K) = 52.16 ± 0.17 kcal/molNguyen 2015a
6.63072.5 CH2O (g) → HCOH (g, cis) ΔrH°(0 K) = 56.58 ± 0.17 kcal/molNguyen 2015a
5.43069.4 CH2O (g) → HCOH (g, trans) ΔrH°(0 K) = 52.24 ± 0.25 kcal/molKarton 2011
4.33041.11 HCOH (g, trans) → C (g) O (g) + 2 H (g) ΔrH°(0 K) = 305.27 ± 0.30 kcal/molKarton 2011
4.33041.13 HCOH (g, trans) → C (g) O (g) + 2 H (g) ΔrH°(0 K) = 305.49 ± 0.3 kcal/molFeller 2012
3.73069.7 CH2O (g) → HCOH (g, trans) ΔrH°(0 K) = 51.899 ± 0.30 kcal/molSchreiner 2008, est unc
3.73069.6 CH2O (g) → HCOH (g, trans) ΔrH°(0 K) = 51.826 ± 0.20 (×1.509) kcal/molSchreiner 2008, est unc
3.03072.4 CH2O (g) → HCOH (g, cis) ΔrH°(0 K) = 56.65 ± 0.25 kcal/molKarton 2011
2.93059.1 HCOH (g, trans) → HCOH (g, cis) ΔrH°(0 K) = 4.392 ± 0.085 kcal/molSchreiner 2008, est unc
2.63068.8 CH2O (g) → HCOH (g, trans) ΔrH°(0 K) = 218.24 ± 1.5 kJ/molKlippenstein 2017
2.53042.11 HCOH (g, cis) → C (g) O (g) + 2 H (g) ΔrH°(0 K) = 300.86 ± 0.30 kcal/molKarton 2011
2.43070.1 CO (g) H2 (g) → HCOH (g, trans) ΔrH°(0 K) = 53.962 ± 0.40 kcal/molSchreiner 2008, est unc
2.13059.2 HCOH (g, trans) → HCOH (g, cis) ΔrH°(0 K) = 4.409 ± 0.10 kcal/molSchreiner 2008, est unc
2.13069.3 CH2O (g) → HCOH (g, trans) ΔrH°(0 K) = 52.18 ± 0.4 kcal/molKarton 2011
2.13072.7 CH2O (g) → HCOH (g, cis) ΔrH°(0 K) = 56.308 ± 0.30 kcal/molSchreiner 2008, est unc
2.03072.6 CH2O (g) → HCOH (g, cis) ΔrH°(0 K) = 56.218 ± 0.20 (×1.542) kcal/molSchreiner 2008, est unc
1.43073.1 CO (g) H2 (g) → HCOH (g, cis) ΔrH°(0 K) = 58.354 ± 0.40 kcal/molSchreiner 2008, est unc
1.23041.10 HCOH (g, trans) → C (g) O (g) + 2 H (g) ΔrH°(0 K) = 305.29 ± 0.56 kcal/molKarton 2011
1.13072.3 CH2O (g) → HCOH (g, cis) ΔrH°(0 K) = 56.59 ± 0.4 kcal/molKarton 2011

Top 10 species with enthalpies of formation correlated to the ΔfH° of HCOH (g, trans)

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
100.0 HydroxymethyleneHCOH (g)[CH]O112.70108.95± 0.27kJ/mol30.02598 ±
0.00087
19710-56-6*0
71.9 HydroxymethyleneHCOH (g, cis)[CH]O131.12127.37± 0.29kJ/mol30.02598 ±
0.00087
19710-56-6*2
22.8 FormaldehydeCH2O (g, triplet)C=O196.008192.706± 0.094kJ/mol30.02598 ±
0.00087
50-00-0*1
22.8 FormaldehydeCH2O (g, ortho singlet)C=O-105.256-109.222± 0.094kJ/mol30.02598 ±
0.00087
50-00-0*22
22.8 FormaldehydeCH2O (g, para singlet)C=O-105.382-109.223± 0.094kJ/mol30.02598 ±
0.00087
50-00-0*21
22.8 FormaldehydeCH2O (g, singlet)C=O-105.382-109.223± 0.094kJ/mol30.02598 ±
0.00087
50-00-0*2
22.8 FormaldehydeCH2O (g)C=O-105.382-109.223± 0.094kJ/mol30.02598 ±
0.00087
50-00-0*0
22.8 FormylHCO (g)[CH]=O41.38841.762± 0.094kJ/mol29.01804 ±
0.00086
2597-44-6*0
22.7 Oxomethylium[HCO]+ (g)[CH+]=O827.763827.179± 0.095kJ/mol29.01749 ±
0.00086
17030-74-9*0
22.5 Formaldehyde cation[CH2O]+ (g)C=[O+]944.859941.238± 0.096kJ/mol30.02543 ±
0.00087
54288-05-0*0

Most Influential reactions involving HCOH (g, trans)

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
1.0003057.1 HCOH (g) → HCOH (g, trans) ΔrH°(0 K) = 0 ± 0 cm-1triv, Ruscic G3B3, Yu 2004
0.3373059.1 HCOH (g, trans) → HCOH (g, cis) ΔrH°(0 K) = 4.392 ± 0.085 kcal/molSchreiner 2008, est unc
0.2443059.2 HCOH (g, trans) → HCOH (g, cis) ΔrH°(0 K) = 4.409 ± 0.10 kcal/molSchreiner 2008, est unc
0.2154243.6 CH3COH (g, syn singlet) CH2 (g, triplet) → CH3CH (g, triplet) HCOH (g, trans) ΔrH°(0 K) = 12.95 ± 2.0 kJ/molKlippenstein 2017
0.1573076.6 CH3OH (g) → HCOH (g, trans) H2 (g) ΔrH°(0 K) = 72.44 ± 0.17 kcal/molNguyen 2015a
0.1343069.5 CH2O (g) → HCOH (g, trans) ΔrH°(0 K) = 52.16 ± 0.17 kcal/molNguyen 2015a
0.1243044.8 HCOH (g, trans) → [HCOH]+ (g, trans) ΔrH°(0 K) = 8.903 ± 0.040 eVRuscic W1RO
0.1083058.11 HCOH (g, trans) → HCOH (g, cis) ΔrH°(0 K) = 4.41 ± 0.15 kcal/molKarton 2011
0.1073047.8 [HCOH]- (g, trans) → HCOH (g, trans) ΔrH°(0 K) = -0.357 ± 0.050 eVRuscic W1RO
0.0843058.12 HCOH (g, trans) → HCOH (g, cis) ΔrH°(0 K) = 4.42 ± 0.17 kcal/molNguyen 2015a
0.0723047.4 [HCOH]- (g, trans) → HCOH (g, trans) ΔrH°(0 K) = -0.351 ± 0.061 eVRuscic G4
0.0643060.11 HCOH (g, trans) → HCOH (g, gauche triplet) ΔrH°(0 K) = 24.8 ± 1.0 kcal/molHwang 1999, est unc
0.0623069.4 CH2O (g) → HCOH (g, trans) ΔrH°(0 K) = 52.24 ± 0.25 kcal/molKarton 2011
0.0574242.5 CH3COH (g, anti singlet) CH2 (g, triplet) → CH3CH (g, triplet) HCOH (g, trans) ΔrH°(0 K) = 6.15 ± 0.85 kcal/molRuscic W1RO
0.0514242.2 CH3COH (g, anti singlet) CH2 (g, triplet) → CH3CH (g, triplet) HCOH (g, trans) ΔrH°(0 K) = 6.13 ± 0.90 kcal/molRuscic G4
0.0514242.1 CH3COH (g, anti singlet) CH2 (g, triplet) → CH3CH (g, triplet) HCOH (g, trans) ΔrH°(0 K) = 6.59 ± 0.90 kcal/molRuscic G3X
0.0514242.4 CH3COH (g, anti singlet) CH2 (g, triplet) → CH3CH (g, triplet) HCOH (g, trans) ΔrH°(0 K) = 6.10 ± 0.90 kcal/molRuscic CBS-n
0.0443060.8 HCOH (g, trans) → HCOH (g, gauche triplet) ΔrH°(0 K) = 8811 ± 420 cm-1Ruscic W1RO
0.0443041.13 HCOH (g, trans) → C (g) O (g) + 2 H (g) ΔrH°(0 K) = 305.49 ± 0.3 kcal/molFeller 2012
0.0443041.11 HCOH (g, trans) → C (g) O (g) + 2 H (g) ΔrH°(0 K) = 305.27 ± 0.30 kcal/molKarton 2011


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 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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   T. L. Nguyen et al, ongoing studies (2024)
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.