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

This version of ATcT results was generated from an expansion of version 1.122q [4, 5] to include a non-rigid rotor anharmonic oscillator (NRRAO) partition function for hydroxymethyl [6], as well as data on 42 additional species, some of which are related to soot formation mechanisms.

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
PropynylideneHCCCH (g, trans singlet)[CH]=C=[CH]597.4599.2± 1.1kJ/mol38.0480 ±
0.0024		67152-18-5*4

Representative Geometry of HCCCH (g, trans singlet)

spin ON           spin OFF
          

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

The 9 contributors listed below account for 38.7% of the provenance of ΔfH° of HCCCH (g, trans singlet).

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
11.33055.1 [HCCCH]- (g, transoid 2B) + HCCCH (g, triplet) → [HCCCH]- (g, cisoid 2A) + HCCCH (g, trans singlet) ΔrH°(0 K) = 0.583 ± 0.010 eVOsborn 2014
5.23051.6 [HCCCH]- (g, transoid 2B) → [HCCCH]- (g, cisoid 2A) ΔrH°(0 K) = 0.6 ± 0.5 kcal/molOsborn 2014, est unc
4.13074.5 HCCCH (g, trans singlet) → CH2CC (g) ΔrH°(0 K) = -10.53 ± 1.2 kcal/molRuscic W1RO
3.63051.7 [HCCCH]- (g, transoid 2B) → [HCCCH]- (g, cisoid 2A) ΔrH°(0 K) = 0.54 ± 0.6 kcal/molOsborn 2014, est unc
3.53074.2 HCCCH (g, trans singlet) → CH2CC (g) ΔrH°(0 K) = -10.53 ± 1.3 kcal/molRuscic G4
3.23033.1 [HCCCH]- (g, transoid 2B) → HCCCH (g, trans singlet) ΔrH°(0 K) = 1.656 ± 0.005 (×6.727) eVOsborn 2014
3.03074.1 HCCCH (g, trans singlet) → CH2CC (g) ΔrH°(0 K) = -10.51 ± 1.4 kcal/molRuscic G3X
2.33074.3 HCCCH (g, trans singlet) → CH2CC (g) ΔrH°(0 K) = -10.97 ± 1.6 kcal/molRuscic CBS-n
2.23048.3 HCCCH (g, triplet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 4191 ± 450 cm-1Ruscic G4

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

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
47.9 Propargylenide[HCCCH]- (g, transoid 2B)C#C[CH-]434.4436.9± 1.1kJ/mol38.0485 ±
0.0024		82906-05-6*1
47.9 Propargylenide[HCCCH]- (g)C#C[CH-]434.4437.6± 1.1kJ/mol38.0485 ±
0.0024		82906-05-6*0
46.5 PropynylideneHCCCH (g, cis singlet)[CH]=C=[CH]597.6599.4± 1.3kJ/mol38.0480 ±
0.0024		67152-18-5*3
46.5 PropynylideneHCCCH (g, singlet)[CH]=C=[CH]597.6599.4± 1.3kJ/mol38.0480 ±
0.0024		67152-18-5*2
46.1 PropynylideneHCCCH (g)[CH]=C=[CH]543.45546.45± 0.65kJ/mol38.0480 ±
0.0024		67152-18-5*0
46.1 PropynylideneHCCCH (g, triplet)[CH]=C=[CH]543.45546.45± 0.65kJ/mol38.0480 ±
0.0024		67152-18-5*1
19.9 PropadienylideneCH2CC (g)C=C=[C]554.37555.52± 0.40kJ/mol38.0480 ±
0.0024		60731-10-4*0
19.5 Propadienylidenide[CH2CC]- (g)C=C=[C-]381.11382.01± 0.41kJ/mol38.0485 ±
0.0024		109292-49-1*0
17.6 Propynylidene cation[HCCCH]+ (g)C#C[CH+]1410.91413.4± 1.3kJ/mol38.0474 ±
0.0024		75123-91-0*0
16.1 CyclopropenylideneC(CHCH) (g)C1=C=C1497.03496.06± 0.46kJ/mol38.0480 ±
0.0024		16165-40-5*0

Most Influential reactions involving HCCCH (g, trans singlet)

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
0.6513055.1 [HCCCH]- (g, transoid 2B) + HCCCH (g, triplet) → [HCCCH]- (g, cisoid 2A) + HCCCH (g, trans singlet) ΔrH°(0 K) = 0.583 ± 0.010 eVOsborn 2014
0.1163033.1 [HCCCH]- (g, transoid 2B) → HCCCH (g, trans singlet) ΔrH°(0 K) = 1.656 ± 0.005 (×6.727) eVOsborn 2014
0.1123049.4 HCCCH (g, cis singlet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 1 ± 300 cm-1Ruscic W1RO
0.1053049.2 HCCCH (g, cis singlet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 35 ± 310 cm-1Ruscic G4
0.1013049.1 HCCCH (g, cis singlet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 6 ± 315 cm-1Ruscic G3X
0.0953054.4 [HCCCH]- (g, transoid 2B) + HCCCH (g, cis singlet) → HCCCH (g, trans singlet) + [HCCCH]- (g, cisoid 2A) ΔrH°(0 K) = 227 ± 300 cm-1Ruscic W1RO
0.0893054.2 [HCCCH]- (g, transoid 2B) + HCCCH (g, cis singlet) → HCCCH (g, trans singlet) + [HCCCH]- (g, cisoid 2A) ΔrH°(0 K) = 220 ± 310 cm-1Ruscic G4
0.0863054.1 [HCCCH]- (g, transoid 2B) + HCCCH (g, cis singlet) → HCCCH (g, trans singlet) + [HCCCH]- (g, cisoid 2A) ΔrH°(0 K) = 221 ± 315 cm-1Ruscic G3X
0.0823049.3 HCCCH (g, cis singlet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 5 ± 350 cm-1Ruscic CBS-n
0.0703054.3 [HCCCH]- (g, transoid 2B) + HCCCH (g, cis singlet) → HCCCH (g, trans singlet) + [HCCCH]- (g, cisoid 2A) ΔrH°(0 K) = 220 ± 350 cm-1Ruscic CBS-n
0.0523033.6 [HCCCH]- (g, transoid 2B) → HCCCH (g, trans singlet) ΔrH°(0 K) = 1.709 ± 0.050 eVRuscic W1RO
0.0473074.5 HCCCH (g, trans singlet) → CH2CC (g) ΔrH°(0 K) = -10.53 ± 1.2 kcal/molRuscic W1RO
0.0403074.2 HCCCH (g, trans singlet) → CH2CC (g) ΔrH°(0 K) = -10.53 ± 1.3 kcal/molRuscic G4
0.0353033.3 [HCCCH]- (g, transoid 2B) → HCCCH (g, trans singlet) ΔrH°(0 K) = 1.705 ± 0.061 eVRuscic G4
0.0343074.1 HCCCH (g, trans singlet) → CH2CC (g) ΔrH°(0 K) = -10.51 ± 1.4 kcal/molRuscic G3X
0.0333048.3 HCCCH (g, triplet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 4191 ± 450 cm-1Ruscic G4
0.0293048.1 HCCCH (g, triplet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 0.500 ± 0.010 (×5.907) eVOsborn 2014
0.0283048.6 HCCCH (g, triplet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 4925 ± 420 (×1.164) cm-1Ruscic W1RO
0.0283048.2 HCCCH (g, triplet) → HCCCH (g, trans singlet) ΔrH°(0 K) = 4293 ± 490 cm-1Ruscic G3X
0.0263074.3 HCCCH (g, trans singlet) → CH2CC (g) ΔrH°(0 K) = -10.97 ± 1.6 kcal/molRuscic 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 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. 1.122r of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2021 [DOI: 10.17038/CSE/1822363]; available at ATcT.anl.gov
4   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach.
J. Phys. Chem. A 123, 3481-3496 (2019) [DOI: 10.1021/acs.jpca.8b12329]
5   B. K. Welch, R. Dawes, D. H. Bross, and B. Ruscic,
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families.
J. Phys. Chem. A 123, 5673-5682 (2019) [DOI: 10.1021/acs.jpca.8b12329]
6   D. H. Bross, H.-G. Yu, L. B. Harding, and B. Ruscic,
Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited.
J. Phys. Chem. A 123, 4212-4231 (2019) [DOI: 10.1021/acs.jpca.9b02295]
7   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 [7]).
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.