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]

2-Cyclopropen-1-ylium-1-yl

Formula: [C(CHCH)]+ (g)

CAS RN: 85398-75-0

ATcT ID: 85398-75-0*0

SMILES: C1=[C+]=C1

InChI: InChI=1S/C3H2/c1-2-3-1/h1-2H/q+1

InChIKey: LXPWVGKJSOHZEA-UHFFFAOYSA-N

Hills Formula: C3H2+

2D Image:

Aliases: [C(CHCH)]+; 2-Cyclopropen-1-ylium-1-yl; 2-Cyclopropen-1-ylium-1-yl ion; 2-Cyclopropen-1-ylium-1-yl cation; 2-Cyclopropen-1-ylium-1-yl ion (1+); C(CHCH)+; [C(CH=CH)]+; C(CH=CH)+; [c-C3H2]+; c-C3H2+; [cyc-C3H2]+; cyc-C3H2+

Relative Molecular Mass: 38.0474 ± 0.0024

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1382.0	1381.0	± 1.1	kJ/mol

3D Image of [C(CHCH)]+ (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 88.9% of the provenance of Δ_fH° of [C(CHCH)]+ (g).
A total of 22 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
24.7	3383.2	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.17 ± 0.02 eV	Hemberger 2010
11.0	3383.1	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.15 ± 0.03 eV	Clauberg 1991, Clauberg 1992, Clauberg 1992a
8.0	3383.8	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.164 ± 0.035 eV	Lau 2006a, Lau 2006b
6.1	3383.7	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.172 ± 0.040 eV	Ruscic W1RO
3.9	3383.9	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.151 ± 0.050 eV	Hemberger 2010, est unc
3.7	3433.1	[C(CHCH)]+ (g) → [CH2CC]+ (g)	Δ_rH°(0 K) = 178.2 ± 4.8 kJ/mol	Lau 2006b, est unc
3.2	3385.5	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 1181.0 ± 6.0 kJ/mol	Lau 2006b, est unc
3.1	3423.4	[C(CHCH)]+ (g) → [HCCCH]+ (g)	Δ_rH°(0 K) = 30.9 ± 4.8 kJ/mol	Lau 2006b, est unc
3.0	3385.4	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 283.62 ± 1.50 kcal/mol	Ruscic W1RO
2.9	3423.3	[C(CHCH)]+ (g) → [HCCCH]+ (g)	Δ_rH°(0 K) = 7.12 ± 1.2 kcal/mol	Ruscic W1RO
2.6	3385.2	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 283.08 ± 1.60 kcal/mol	Ruscic G4
2.6	3385.3	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 282.16 ± 1.60 kcal/mol	Ruscic CBS-n
2.4	3423.2	[C(CHCH)]+ (g) → [HCCCH]+ (g)	Δ_rH°(0 K) = 6.49 ± 1.3 kcal/mol	Ruscic G4
2.2	3385.1	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 281.92 ± 1.72 kcal/mol	Ruscic G3X
1.8	3383.4	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.184 ± 0.073 eV	Ruscic G4
1.7	3383.6	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.187 ± 0.075 eV	Ruscic CBS-n
1.6	3382.6	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2068.97 ± 1.0 kJ/mol	Vazquez 2009
1.3	3382.7	C(CHCH) (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 2068.71 ± 1.1 kJ/mol	Vazquez 2009, est unc
1.1	3383.3	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.205 ± 0.093 eV	Ruscic G3X
1.0	3383.5	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.209 ± 0.099 eV	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [C(CHCH)]+ (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
31.5	Cyclopropenylidene	C(CHCH) (g)	497.08	496.11	± 0.45	kJ/mol	38.0480 ± 0.0024	16165-40-5*0
22.0	Propadienylidene	CH2CC (g)	554.43	555.58	± 0.40	kJ/mol	38.0480 ± 0.0024	60731-10-4*0
21.4	Propadienylidenide	[CH2CC]- (g)	381.17	382.07	± 0.41	kJ/mol	38.0485 ± 0.0024	109292-49-1*0
20.0	Propynylidene cation	[HCCCH]+ (g)	1410.9	1413.5	± 1.3	kJ/mol	38.0474 ± 0.0024	75123-91-0*0
13.5	Propynylidene	HCCCH (g)	543.50	546.49	± 0.65	kJ/mol	38.0480 ± 0.0024	67152-18-5*0
13.5	Propynylidene	HCCCH (g, triplet)	543.50	546.49	± 0.65	kJ/mol	38.0480 ± 0.0024	67152-18-5*1
12.0	1,2-Propadien-1-ylium-1-yl	[CH2CC]+ (g)	1561.7	1562.9	± 1.4	kJ/mol	38.0474 ± 0.0024	110714-00-6*0
11.1	Carbon	C (g)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
11.1	Carbon	C (g, triplet)	711.404	716.889	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
11.1	Carbon	C (g, singlet)	833.335	838.482	± 0.044	kJ/mol	12.01070 ± 0.00080	7440-44-0*2

Most Influential reactions involving [C(CHCH)]+ (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
0.296	3383.2	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.17 ± 0.02 eV	Hemberger 2010
0.131	3383.1	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.15 ± 0.03 eV	Clauberg 1991, Clauberg 1992, Clauberg 1992a
0.120	3433.1	[C(CHCH)]+ (g) → [CH2CC]+ (g)	Δ_rH°(0 K) = 178.2 ± 4.8 kJ/mol	Lau 2006b, est unc
0.096	3383.8	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.164 ± 0.035 eV	Lau 2006a, Lau 2006b
0.093	3423.4	[C(CHCH)]+ (g) → [HCCCH]+ (g)	Δ_rH°(0 K) = 30.9 ± 4.8 kJ/mol	Lau 2006b, est unc
0.085	3423.3	[C(CHCH)]+ (g) → [HCCCH]+ (g)	Δ_rH°(0 K) = 7.12 ± 1.2 kcal/mol	Ruscic W1RO
0.074	3383.7	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.172 ± 0.040 eV	Ruscic W1RO
0.072	3423.2	[C(CHCH)]+ (g) → [HCCCH]+ (g)	Δ_rH°(0 K) = 6.49 ± 1.3 kcal/mol	Ruscic G4
0.047	3383.9	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.151 ± 0.050 eV	Hemberger 2010, est unc
0.033	3385.5	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 1181.0 ± 6.0 kJ/mol	Lau 2006b, est unc
0.030	3385.4	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 283.62 ± 1.50 kcal/mol	Ruscic W1RO
0.027	3423.1	[C(CHCH)]+ (g) → [HCCCH]+ (g)	Δ_rH°(0 K) = 4.82 ± 1.4 (×1.509) kcal/mol	Ruscic G3X
0.026	3385.3	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 282.16 ± 1.60 kcal/mol	Ruscic CBS-n
0.026	3385.2	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 283.08 ± 1.60 kcal/mol	Ruscic G4
0.023	3385.1	[C(CHCH)]+ (g) → 3 C (g) + 2 H (g)	Δ_rH°(0 K) = 281.92 ± 1.72 kcal/mol	Ruscic G3X
0.022	3383.4	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.184 ± 0.073 eV	Ruscic G4
0.021	3383.6	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.187 ± 0.075 eV	Ruscic CBS-n
0.013	3383.3	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.205 ± 0.093 eV	Ruscic G3X
0.012	3383.5	C(CHCH) (g) → [C(CHCH)]+ (g)	Δ_rH°(0 K) = 9.209 ± 0.099 eV	Ruscic CBS-n
0.009	3457.1	[CCCH]+ (g) + H2 (g) → [C(CHCH)]+ (g) + H (g)	Δ_rH°(300 K) = 1 ± 4 kcal/mol	Smith 1984, Smith 1987, est unc

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.