CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-255.60	3.00	kJ mol^-1	Gurvich
Hfg(0K)	-244.81	3.00	kJ mol^-1	Gurvich
Entropy (298.15K)	295.77		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	14.71		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	67.35		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	675		webbook
2	A₁	552
3	A₁	242
4	B₁	242
5	B₂	614
6	B₂	350

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rFBr	1.721		1	2			1957Mag:223	F on axis
rFBr	1.810	0.000	1	3			1957Mag:223	F off axis
aFBrF	86.21		2	1	3		1957Mag:223

Atom	y (Å)	z (Å)
Br1	0.0000	0.2846
F2	0.0000	-1.4364
F3	1.8060	0.1649
F4	-1.8060	0.1649

	Br1	F2	F3	F4
Br1		1.7210	1.8100	1.8100
F2	1.7210		2.4137	2.4137
F3	1.8100	2.4137		3.6121
F4	1.8100	2.4137	3.6121

	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	¹A₁	C_2v	True			1.000	1.000	1957Mag:223	estimate	C_2v	1	2

squib	reference	DOI
1957Mag:223	DW Magnuson "Microwave Spectrum and Molecular Structure of Bromine Trifluoride" J. Chem. Phys. 27, 223, 1957	10.1063/1.1743675
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Br1	F3	86.210		F2	Br1	F4	86.210
F3	Br1	F4	172.420

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Experimental data for BrF3 (Bromine trifluoride)

Experimental data for BrF₃ (Bromine trifluoride)