CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-1136.00	0.80	kJ mol^-1	CODATA
Hfg(0K)	-1133.19	0.80	kJ mol^-1	CODATA
Entropy (298.15K)	254.42	0.20	J K^-1 mol^-1	CODATA
Integrated Heat Capacity (0 to 298.15K)	11.65	0.02	kJ mol^-1	CODATA
Heat Capacity (298.15K)	50.46		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'	888		Shim
2	A₂"	691		Shim
3	E'	1449		Shim
4	E'	480		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBF	1.307		1	2			1998Kuc	re value
aFBF	120		2	1	3		1998Kuc

Atom	x (Å)	y (Å)
B1	0.0000	0.0000
F2	0.0000	1.3070
F3	1.1319	-0.6535
F4	-1.1319	-0.6535

	B1	F2	F3	F4
B1		1.3070	1.3070	1.3070
F2	1.3070		2.2638	2.2638
F3	1.3070	2.2638		2.2638
F4	1.3070	2.2638	2.2638

	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	¹A^'	D_3h	True				0.000	NSRDS-NBS10		D_3h	0	1

squib	reference	DOI
1998Gra/Imr:49	C Graham, DA Imrie, RE Raab "Measurement of the electric quadrupole moments of CO2, CO, N2, Cl2 and BF3" Mol. Phys. 93(1), 1998, 49-56	10.1080/002689798169429
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
CODATA	Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989	10.1002/bbpc.19900940121
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
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	B1	F3	120.000		F2	B1	F4	120.000
F3	B1	F4	120.000

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Experimental data for BF3 (Borane, trifluoro-)

Experimental data for BF₃ (Borane, trifluoro-)