Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

1,2-Butadienylium

Formula: [CH3CHCCH]+ (g, triplet)

CAS RN: *65114-67-2

ATcT ID: *65114-67-2*1

SMILES: CC=C=[CH+]

InChI: InChI=1S/C4H5/c1-3-4-2/h1,4H,2H3/q+1

InChIKey: AOGJQIHRYOTHDX-UHFFFAOYSA-N

Hills Formula: C4H5+

2D Image:

Aliases: [CH3CHCCH]+; 1,2-Butadienylium; 1,2-Butadienyl cation; 1,2-Butadienyl ion (1+); CH3CHCCH+; [HCCCHCH3]+; HCCCHCH3+; [CHCCHCH3]+; CHCCHCH3+; 72183-36-9

Relative Molecular Mass: 53.0820 ± 0.0032

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1315.5	1307.4	± 1.7	kJ/mol

3D Image of [CH3CHCCH]+ (g, triplet)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [CH3CHCCH]+ (g, triplet)

The 20 contributors listed below account only for 82.4% of the provenance of Δ_fH° of [CH3CHCCH]+ (g, triplet).
A total of 42 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
15.1	3720.5	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.212 ± 0.040 eV	Ruscic W1RO
6.5	3733.5	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 18026 ± 420 cm-1	Ruscic W1RO
5.7	3733.2	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 18001 ± 450 cm-1	Ruscic G4
5.6	3733.4	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 18130 ± 455 cm-1	Ruscic CBS-n
4.8	3733.1	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 18082 ± 490 cm-1	Ruscic G3X
4.6	3735.5	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.53 ± 1.2 kcal/mol	Ruscic W1RO
4.5	3720.2	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.265 ± 0.073 eV	Ruscic G4
4.3	3720.4	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.254 ± 0.075 eV	Ruscic CBS-n
3.9	3735.4	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.87 ± 1.3 kcal/mol	Ruscic CBS-n
3.9	3735.2	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.42 ± 1.3 kcal/mol	Ruscic G4
3.7	3720.6	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.20 ± 0.08 eV	Hansen 2006a, est unc
3.6	3733.3	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 17975 ± 560 cm-1	Ruscic CBS-n
3.4	3735.1	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.54 ± 1.4 kcal/mol	Ruscic G3X
2.8	3720.1	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.238 ± 0.093 eV	Ruscic G3X
2.6	3735.3	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.66 ± 1.6 kcal/mol	Ruscic CBS-n
2.4	3720.3	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.250 ± 0.099 eV	Ruscic CBS-n
1.5	3685.5	CH3CCCH2 (g) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = 9.742 ± 0.040 eV	Ruscic W1RO
1.2	3719.1	CH3CHCCH (g) → [CH3CHCCH]+ (g, singlet)	Δ_rH°(0 K) = 7.97 ± 0.02 eV	Lang 2015
0.7	3736.5	CH3CHCCH2 (g) → [CH3CHCCH]+ (g, singlet) + H (g)	Δ_rH°(0 K) = 11.816 ± 0.040 eV	Ruscic W1RO
0.6	3737.5	CH3CH2CCH (g) → [CH3CHCCH]+ (g, singlet) + H (g)	Δ_rH°(0 K) = 11.771 ± 0.040 eV	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [CH3CHCCH]+ (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
38.5	2-Butynylium	[CH3CCCH2]+ (g, triplet)	1258.7	1251.4	± 1.6	kJ/mol	53.0820 ± 0.0032	64235-83-2*1
34.2	1,2-Butadienylium	[CH3CHCCH]+ (g, singlet)	1099.2	1089.8	± 1.2	kJ/mol	53.0820 ± 0.0032	65114-67-22
34.2	1,2-Butadienylium	[CH3CHCCH]+ (g)	1099.2	1089.8	± 1.2	kJ/mol	53.0820 ± 0.0032	65114-67-20
26.8	1,2-Butadienyl	CH3CHCCH (g)	328.90	320.17	± 0.63	kJ/mol	53.0825 ± 0.0032	4777-46-2*0
20.8	2-Butynylium	[CH3CCCH2]+ (g)	1085.8	1077.6	± 1.3	kJ/mol	53.0820 ± 0.0032	64235-83-2*0
20.8	2-Butynylium	[CH3CCCH2]+ (g, singlet)	1085.8	1077.6	± 1.3	kJ/mol	53.0820 ± 0.0032	64235-83-2*2
17.5	2-Butynyl	CH3CCCH2 (g)	318.06	310.69	± 0.67	kJ/mol	53.0825 ± 0.0032	82252-88-8*0
17.2	1-Methylene-2-propenylium	[CH2CHCCH2]+ (g, triplet)	1256.3	1246.6	± 1.7	kJ/mol	53.0820 ± 0.0032	62698-26-4*1
13.4	1-Methylene-2-propenyl	CH2CHCCH2 (g)	327.10	317.09	± 0.75	kJ/mol	53.0825 ± 0.0032	1204515-52-5*0
12.6	1-Methylene-2-propenylium	[CH2CHCCH2]+ (g, singlet)	1059.4	1049.3	± 1.7	kJ/mol	53.0820 ± 0.0032	62698-26-4*2

Most Influential reactions involving [CH3CHCCH]+ (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
0.176	3720.5	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.212 ± 0.040 eV	Ruscic W1RO
0.126	3735.5	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.53 ± 1.2 kcal/mol	Ruscic W1RO
0.110	3733.5	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 18026 ± 420 cm-1	Ruscic W1RO
0.107	3735.2	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.42 ± 1.3 kcal/mol	Ruscic G4
0.107	3735.4	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.87 ± 1.3 kcal/mol	Ruscic CBS-n
0.096	3733.2	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 18001 ± 450 cm-1	Ruscic G4
0.094	3733.4	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 18130 ± 455 cm-1	Ruscic CBS-n
0.092	3735.1	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.54 ± 1.4 kcal/mol	Ruscic G3X
0.081	3733.1	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 18082 ± 490 cm-1	Ruscic G3X
0.071	3735.3	[CH3CHCCH]+ (g, triplet) → [CH3CCCH2]+ (g, triplet)	Δ_rH°(0 K) = -13.66 ± 1.6 kcal/mol	Ruscic CBS-n
0.062	3733.3	[CH3CHCCH]+ (g, singlet) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 17975 ± 560 cm-1	Ruscic CBS-n
0.053	3720.2	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.265 ± 0.073 eV	Ruscic G4
0.050	3720.4	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.254 ± 0.075 eV	Ruscic CBS-n
0.044	3720.6	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.20 ± 0.08 eV	Hansen 2006a, est unc
0.032	3720.1	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.238 ± 0.093 eV	Ruscic G3X
0.028	3720.3	CH3CHCCH (g) → [CH3CHCCH]+ (g, triplet)	Δ_rH°(0 K) = 10.250 ± 0.099 eV	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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
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		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]
8		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 [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.