CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-472.00	5.00	kJ mol^-1	Gurvich
Hfg(0K)	-469.19	5.00	kJ mol^-1	Gurvich
Entropy (298.15K)	264.56		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.48		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	49.58		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	A₁	1089		VEEL5					CF₃ s-stretch
2	A₁	701		VEEL5					CF₃ umbrella
3	E	1260		VEEL5					CF₃ d-stretch
4	E	509		VEEL5					CF₃ d-deform

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.318		1	2			1998Kuc
aFCF	110.76		2	1	3		1998Kuc
aXCF	108.15		255	1	2		1998Kuc	from symmetry. X is on symmetry axis

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.3359
F2	0.0000	1.2524	-0.0746
F3	1.0846	-0.6262	-0.0746
F4	-1.0846	-0.6262	-0.0746

	C1	F2	F3	F4
C1		1.3180	1.3180	1.3180
F2	1.3180		2.1693	2.1693
F3	1.3180	2.1693		2.1693
F4	1.3180	2.1693	2.1693

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	²A₁	C_3v	True			0.430	0.430	1979But/Lar:375-377	± 0.07 D deflection. Error bar may be optimistic.	C_3v	1	1

squib	reference	DOI
1979But/Lar:375-377	NI Butkovskaya, MN Larichev, IO Leipunskii, II Morozov, VL Talrose "Mass-spectrometric analysis of a beam of polar molecules. Measurements of the dipole moment of the CF3 radical" CHEM. PHYS. LETT. 63, 375-377, 1979
1982End/Yam:3376	Endo, Y.; Yamada, C.; Saito, S; Hirota, E. "The microwave specttrum of the trifluoromethyl radical." Journal of Chemical Physics. 77, 3376-3382 (1982)	10.1063/1.444279
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
VEEL5	M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	C1	F3	110.760		F2	C1	F4	110.760
F3	C1	F4	110.760

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Experimental data for CF3- (Trifluoromethyl anion)

Experimental data for CF₃^- (Trifluoromethyl anion)