CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-140.10	2.50	kJ mol^-1	Gurvich
Hfg(0K)	-132.22	2.50	kJ mol^-1	Gurvich
Entropy (298.15K)	252.67		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.34		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	50.41		J K^-1 mol^-1	Gurvich

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	3115		1974sve/kov
2	A'	3080		1974sve/kov
3	A'	3052		1974sve/kov
4	A'	1654		1974sve/kov
5	A'	1380		1974sve/kov
6	A'	1306		1974sve/kov
7	A'	1156		1974sve/kov
8	A'	929		1974sve/kov
9	A'	483		1974sve/kov
10	A"	940		1974sve/kov
11	A"	863		1974sve/kov
12	A"	711		1974sve/kov

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.329		1	2			1976Hellwege(II/7)
rCF	1.347		1	3			1976Hellwege(II/7)
rCH	1.082		1	4			1976Hellwege(II/7)	same C as F
rCH	1.087		2	6			1976Hellwege(II/7)
rCH	1.077		2	5			1976Hellwege(II/7)	opp C, opp side as F
aCCF	120.8		2	1	3		1976Hellwege(II/7)
aHCF	110		3	1	4		1976Hellwege(II/7)
aHCC	120.9		1	2	6		1976Hellwege(II/7)	H from cis to F
aHCC	119		1	2	5		1976Hellwege(II/7)	H trans to F
aHCC	129.2		2	1	4		1976Hellwege(II/7)	from symmetry
aHCH	120.1		5	2	6		1976Hellwege(II/7)	from symmetry

Atom	x (Å)	y (Å)
C1	0.0000	0.4476
C2	1.1877	-0.1487
F3	-1.1356	-0.2769
H4	-0.2349	1.5038
H5	1.2321	-1.2348
H6	2.0966	0.4290

	C1	C2	F3	H4	H5	H6
C1		1.3290	1.3470	1.0820	2.0853	2.0967
C2	1.3290		2.3268	2.1805	1.0870	1.0770
F3	1.3470	2.3268		1.9955	2.5541	3.3084
H4	1.0820	2.1805	1.9955		3.1068	2.5674
H5	2.0853	1.0870	2.5541	3.1068		1.8750
H6	2.0967	1.0770	3.3084	2.5674	1.8750

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.000	C1	C2	H6	120.900
C2	C1	F3	120.800	C2	C1	H4	129.200
F3	C1	H4	110.000	H5	C2	H6	120.100

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True				1.430	NSRDS-NBS10	MW	C_s	2	3

squib	reference	DOI
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1989Hay/Ina:135	M Hayashi, T Inagusa "MICROWAVE-SPECTRUM, STRUCTURE, AND DIPOLE-MOMENT OF VINYL FLUORIDE" J. Mol. Spect. 138(1) 135-140, 1989	10.1016/0022-2852(89)90106-9
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	3
C=C	1
C-F	1

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Experimental data for CH2CHF+ (fluoroethene cation)

Experimental data for CH₂CHF⁺ (fluoroethene cation)