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].

cis-1,2-Difluoroethene

Formula: CHFCHF (g, cis)

CAS RN: 1630-77-9

ATcT ID: 1630-77-9*0

SMILES: F/C=C\F

InChI: InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1-

InChIKey: WFLOTYSKFUPZQB-UPHRSURJSA-N

Hills Formula: C2H2F2

2D Image:

$F/C=C\F$

Aliases: cis-1,2-Difluoroethene; (Z)-1,2-Difluoroethene; (Z)-1,2-Difluoroethylene; (1Z)-1,2-Difluoroethene; cis-1,2-Difluoroethylene; cis-Difluoroethene; cis-Difluoroethylene; FC 1132; HFC 1132; Acetylene difluoride; CHFCHF

Relative Molecular Mass: 64.0341 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-302.98	-309.75	± 0.83	kJ/mol

3D Image of CHFCHF (g, cis)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CHFCHF (g, cis)

The 20 contributors listed below account only for 75.6% of the provenance of Δ_fH° of CHFCHF (g, cis).
A total of 32 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
10.7	6655.9	CHFCHF (g, cis) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.51 ± 0.60 kcal/mol	Feller 2011
10.3	6657.9	CHFCHF (g, trans) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 551.78 ± 0.61 kcal/mol	Feller 2011
10.3	6656.9	CHFCHF (g, cis) → CH2CF2 (g)	Δ_rH°(0 K) = -9.68 ± 0.4 kcal/mol	Feller 2011, est unc
10.1	6661.9	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.41 ± 0.4 kcal/mol	Feller 2011, est unc
4.3	6654.9	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 77.1 ± 2.5 kJ/mol	Klopper 2010a, est unc
3.3	7598.6	CF2CHF (g) → 2 C (g) + 3 F (g) + H (g)	Δ_rH°(0 K) = 2365.4 ± 3.0 kJ/mol	Klopper 2010a
2.2	6661.8	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.55 ± 0.85 kcal/mol	Ruscic W1RO
2.1	7599.5	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.53 ± 0.85 kcal/mol	Ruscic W1RO
2.0	6661.4	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.50 ± 0.90 kcal/mol	Ruscic G4
2.0	6661.7	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.81 ± 0.90 kcal/mol	Ruscic CBS-n
2.0	6661.3	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.48 ± 0.90 kcal/mol	Ruscic G3X
1.9	6654.8	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.76 ± 0.9 kcal/mol	Ruscic W1RO
1.9	7599.4	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.45 ± 0.90 kcal/mol	Ruscic CBS-n
1.9	7599.2	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.44 ± 0.90 kcal/mol	Ruscic G4
1.9	7599.1	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.40 ± 0.90 kcal/mol	Ruscic G3X
1.7	6655.8	CHFCHF (g, cis) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 553.63 ± 1.50 kcal/mol	Ruscic W1RO
1.7	6657.8	CHFCHF (g, trans) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.81 ± 1.50 kcal/mol	Ruscic W1RO
1.6	6661.6	CHFCHF (g, trans) → CH2CF2 (g)	Δ_rH°(0 K) = -10.46 ± 1.0 kcal/mol	Ruscic CBS-n
1.5	6654.7	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.62 ± 1.0 kcal/mol	Ruscic CBS-n
1.5	6654.4	2 CH2CF2 (g) → CF2CF2 (g) + CH2CH2 (g)	Δ_rH°(0 K) = 18.23 ± 1.0 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHFCHF (g, cis)

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
100.0	1,2-Difluoroethene	CHFCHF (g)	-302.98	-309.08	± 0.83	kJ/mol	64.0341 ± 0.0016	1691-13-0*0
99.5	trans-1,2-Difluoroethene	CHFCHF (g, trans)	-299.74	-306.18	± 0.83	kJ/mol	64.0341 ± 0.0016	1630-78-0*0
46.7	1,1-Difluoroethene	CH2CF2 (g)	-343.62	-350.68	± 0.63	kJ/mol	64.0341 ± 0.0016	75-38-7*0
42.4	Trifluoroethene	CF2CHF (g)	-493.5	-498.5	± 1.4	kJ/mol	82.0245 ± 0.0016	359-11-5*0
12.0	Tetrafluoroethylene	CF2CF2 (g)	-670.68	-674.08	± 0.47	kJ/mol	100.0150 ± 0.0016	116-14-3*0
10.1	Vinyl fluoride	CH2CHF (g)	-134.52	-142.33	± 0.45	kJ/mol	46.0436 ± 0.0016	75-02-5*0
8.9	Trifluoromethylium	[CF3]+ (g)	409.80	406.59	± 0.40	kJ/mol	69.00536 ± 0.00080	18851-76-8*0
7.9	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
7.9	Carbon	C (g, triplet)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
7.9	Carbon cation	C+ (g)	1797.834	1803.432	± 0.039	kJ/mol	12.01015 ± 0.00080	14067-05-1*0

Most Influential reactions involving CHFCHF (g, cis)

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
1.000	6658.1	CHFCHF (g) → CHFCHF (g, cis)	Δ_rH°(0 K) = 0 ± 0 cm-1	triv, Ruscic W1RO, Ruscic G4, Ruscic CBS-n
0.970	6660.1	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rG°(610 K) = -3.54 ± 0.08 kJ/mol	Craig 1961, 3rd Law, est unc
0.212	6656.9	CHFCHF (g, cis) → CH2CF2 (g)	Δ_rH°(0 K) = -9.68 ± 0.4 kcal/mol	Feller 2011, est unc
0.125	7599.5	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.53 ± 0.85 kcal/mol	Ruscic W1RO
0.112	7599.1	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.40 ± 0.90 kcal/mol	Ruscic G3X
0.112	7599.2	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.44 ± 0.90 kcal/mol	Ruscic G4
0.112	7599.4	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.45 ± 0.90 kcal/mol	Ruscic CBS-n
0.108	6655.9	CHFCHF (g, cis) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.51 ± 0.60 kcal/mol	Feller 2011
0.090	7599.3	CF2CHF (g) + CH2CHF (g) → CH2CF2 (g) + CHFCHF (g, cis)	Δ_rH°(0 K) = -4.40 ± 1.0 kcal/mol	Ruscic CBS-n
0.023	6656.8	CHFCHF (g, cis) → CH2CF2 (g)	Δ_rH°(0 K) = -9.72 ± 1.2 kcal/mol	Ruscic W1RO
0.023	6656.7	CHFCHF (g, cis) → CH2CF2 (g)	Δ_rH°(0 K) = -10.07 ± 1.2 kcal/mol	Ruscic CBS-n
0.022	6660.2	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(610 K) = -3.89 ± 0.53 kJ/mol	Craig 1961, 2nd Law, est unc
0.020	6656.4	CHFCHF (g, cis) → CH2CF2 (g)	Δ_rH°(0 K) = -9.65 ± 1.3 kcal/mol	Ruscic G4
0.017	6655.8	CHFCHF (g, cis) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 553.63 ± 1.50 kcal/mol	Ruscic W1RO
0.017	6656.3	CHFCHF (g, cis) → CH2CF2 (g)	Δ_rH°(0 K) = -9.70 ± 1.4 kcal/mol	Ruscic G3X
0.015	6655.4	CHFCHF (g, cis) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.32 ± 1.60 kcal/mol	Ruscic G4
0.013	6656.6	CHFCHF (g, cis) → CH2CF2 (g)	Δ_rH°(0 K) = -9.77 ± 1.6 kcal/mol	Ruscic CBS-n
0.013	6655.3	CHFCHF (g, cis) → 2 C (g) + 2 H (g) + 2 F (g)	Δ_rH°(0 K) = 552.83 ± 1.72 kcal/mol	Ruscic G3X
0.002	6659.9	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(0 K) = -0.73 ± 0.4 kcal/mol	Feller 2011, est unc
0.000	6659.8	CHFCHF (g, trans) → CHFCHF (g, cis)	Δ_rH°(0 K) = -0.83 ± 0.85 kcal/mol	Ruscic W1RO

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.