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].

Tetrahedryl anion

Formula: [C(CH(CHCH))]- (g)

CAS RN: 138805-00-2

ATcT ID: 138805-00-2*0

SMILES: [C-]12C3C1C23

InChI: InChI=1S/C4H3/c1-2-3(1)4(1)2/h1-3H/q-1

InChIKey: LASPMJPKJFQXDO-UHFFFAOYSA-N

Hills Formula: C4H3-

2D Image:

Aliases: [C(CH(CHCH))]-; Tetrahedryl anion; Tetrahedryl ion (1-); Tricyclo[1.1.0.02,4]butyl anion; Tricyclo[1.1.0.02,4]butyl ion 1-; C(CH(CHCH))-

Relative Molecular Mass: 51.0672 ± 0.0032

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
634.5	630.7	± 1.6	kJ/mol

3D Image of [C(CH(CHCH))]- (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 77.9% of the provenance of Δ_fH° of [C(CH(CHCH))]- (g).
A total of 48 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
11.4	8256.8	CH(CH(CHCH)) (g) → 4 C (g) + 4 H (g)	Δ_rH°(0 K) = 755.79 ± 0.35 kcal/mol	Karton 2017
10.2	8407.5	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 9.59 ± 0.8 kcal/mol	Ruscic W1RO
8.2	8405.5	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 386.74 ± 0.90 kcal/mol	Ruscic W1RO
6.5	8407.4	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 9.76 ± 1.0 kcal/mol	Ruscic CBS-n
6.5	8407.2	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 8.35 ± 1.0 kcal/mol	Ruscic G4
4.5	8407.1	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 8.61 ± 1.2 kcal/mol	Ruscic G3X
4.5	8406.5	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -23.28 ± 0.8 kcal/mol	Ruscic W1RO
3.8	8407.3	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 9.00 ± 1.3 kcal/mol	Ruscic CBS-n
2.8	8406.2	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -23.46 ± 1.0 kcal/mol	Ruscic G4
2.7	8256.9	CH(CH(CHCH)) (g) → 4 C (g) + 4 H (g)	Δ_rH°(0 K) = 3160.9 ± 3.0 kJ/mol	Klopper 2010a, Klopper 2009, est unc
2.5	8406.4	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -21.86 ± 1.0 (×1.067) kcal/mol	Ruscic CBS-n
2.3	8405.4	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 386.60 ± 1.70 kcal/mol	Ruscic CBS-n
2.1	8261.6	CH(CH(CHCH)) (g) + 8 CH4 (g) → 6 CH3CH3 (g)	Δ_rH°(0 K) = -428.9 ± 3.0 (×1.067) kJ/mol	Klopper 2010a, Klopper 2009, est unc
2.0	8406.1	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -23.40 ± 1.2 kcal/mol	Ruscic G3X
1.7	8406.3	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -22.88 ± 1.3 kcal/mol	Ruscic CBS-n
1.6	8405.2	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 385.64 ± 2.00 kcal/mol	Ruscic G4
1.2	8405.3	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 385.92 ± 2.30 kcal/mol	Ruscic CBS-n
1.1	8405.1	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 386.14 ± 2.42 kcal/mol	Ruscic G3X
0.8	8259.5	CH(CH(CHCH)) (g) → CH2CHCCH (g)	Δ_rH°(0 K) = -59.45 ± 1.2 kcal/mol	Ruscic W1RO
0.7	8256.7	CH(CH(CHCH)) (g) → 4 C (g) + 4 H (g)	Δ_rH°(0 K) = 755.99 ± 1.35 kcal/mol	Karton 2016

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [C(CH(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
56.3	Tetrahedrane	CH(CH(CHCH)) (g)	547.69	539.28	± 0.91	kJ/mol	52.0746 ± 0.0032	157-39-1*0
30.3	t-Butyl anion	[(CH3)3C]- (g)	76.8	52.1	± 1.3	kJ/mol	57.1148 ± 0.0033	65114-21-8*0
24.1	Vinylvinylidene	CH2CHCHC (g, singlet)	494.2	488.8	± 1.7	kJ/mol	52.0746 ± 0.0032	148759-16-4*2
24.1	Vinylvinylidene	CH2CHCHC (g)	494.2	488.8	± 1.7	kJ/mol	52.0746 ± 0.0032	148759-16-4*0
24.1	Bicyclo[1.1.0]but-1(3)-ene	CH2(CC)CH2 (g)	578.8	570.4	± 1.9	kJ/mol	52.0746 ± 0.0032	58208-49-4*0
22.3	1,2-Cyclobutadiene	C(CHCH2CH) (g)	586.0	579.4	± 2.2	kJ/mol	52.0746 ± 0.0032	50682-90-1*0
21.9	1,2-Butadien-1-ylidene	CH3CHCC (g, singlet)	511.8	506.3	± 2.0	kJ/mol	52.0746 ± 0.0032	119908-55-3*2
21.9	1,2-Butadien-1-ylidene	CH3CHCC (g)	511.8	506.3	± 2.0	kJ/mol	52.0746 ± 0.0032	119908-55-3*0
20.2	Vinylvinylidene anion	[CH2CHCHC]- (g, trans)	405.7	399.0	± 2.0	kJ/mol	52.0751 ± 0.0032	167386-49-4*1
20.2	Vinylvinylidene anion	[CH2CHCHC]- (g)	405.7	399.0	± 2.0	kJ/mol	52.0751 ± 0.0032	167386-49-4*0

Most Influential reactions involving [C(CH(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
0.179	8406.5	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -23.28 ± 0.8 kcal/mol	Ruscic W1RO
0.153	8407.5	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 9.59 ± 0.8 kcal/mol	Ruscic W1RO
0.121	8405.5	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 386.74 ± 0.90 kcal/mol	Ruscic W1RO
0.114	8406.2	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -23.46 ± 1.0 kcal/mol	Ruscic G4
0.100	8406.4	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -21.86 ± 1.0 (×1.067) kcal/mol	Ruscic CBS-n
0.098	8407.4	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 9.76 ± 1.0 kcal/mol	Ruscic CBS-n
0.098	8407.2	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 8.35 ± 1.0 kcal/mol	Ruscic G4
0.079	8406.1	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -23.40 ± 1.2 kcal/mol	Ruscic G3X
0.068	8407.1	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 8.61 ± 1.2 kcal/mol	Ruscic G3X
0.067	8406.3	CH(CH(CHCH)) (g) + [(CH3)3C]- (g) → [C(CH(CHCH))]- (g) + CH(CH3)3 (g)	Δ_rH°(0 K) = -22.88 ± 1.3 kcal/mol	Ruscic CBS-n
0.058	8407.3	CH(CH(CHCH)) (g) + [CCH]- (g) → [C(CH(CHCH))]- (g) + HCCH (g)	Δ_rH°(0 K) = 9.00 ± 1.3 kcal/mol	Ruscic CBS-n
0.034	8405.4	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 386.60 ± 1.70 kcal/mol	Ruscic CBS-n
0.024	8405.2	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 385.64 ± 2.00 kcal/mol	Ruscic G4
0.018	8405.3	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 385.92 ± 2.30 kcal/mol	Ruscic CBS-n
0.016	8405.1	CH(CH(CHCH)) (g) → [C(CH(CHCH))]- (g) + H+ (g)	Δ_rH°(0 K) = 386.14 ± 2.42 kcal/mol	Ruscic G3X
0.005	8404.5	[C(CH(CHCH))]- (g) → [C(CHCHCH)]- (g)	Δ_rH°(0 K) = 4.20 ± 1.2 (×7.179) kcal/mol	Ruscic W1RO
0.005	8404.3	[C(CH(CHCH))]- (g) → [C(CHCHCH)]- (g)	Δ_rH°(0 K) = 4.23 ± 1.6 (×5.417) kcal/mol	Ruscic CBS-n
0.005	8404.2	[C(CH(CHCH))]- (g) → [C(CHCHCH)]- (g)	Δ_rH°(0 K) = 4.30 ± 1.3 (×6.727) kcal/mol	Ruscic G4
0.004	8404.4	[C(CH(CHCH))]- (g) → [C(CHCHCH)]- (g)	Δ_rH°(0 K) = 4.58 ± 1.3 (×6.874) kcal/mol	Ruscic CBS-n
0.004	8404.1	[C(CH(CHCH))]- (g) → [C(CHCHCH)]- (g)	Δ_rH°(0 K) = 4.69 ± 1.4 (×6.442) kcal/mol	Ruscic G3X

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. 1.176 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.