CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-428.80	kJ mol^-1	Gurvich
Hfg(0K)	-413.65	kJ mol^-1	Gurvich
Entropy (298.15K)	323.25	J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	19.17	kJ mol^-1	Gurvich
Heat Capacity (298.15K)	101.33	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	683		1965Beg/Fle:2236
2	A₁	587
3	A₁	369
4	B₁	312						B1 & B2 swtiched
5	B₂	535						B1 & B2 swtiched
6	B₂							B1 & B2 swtiched estimated 281
7	E	644
8	E	415
9	E	237

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rFBr	1.689	0.008	1	2			Gurvich	axial
rFBr	1.774	0.003	1	3			Gurvich	equitorial
aFBrF	84.8	0.1	2	1	3		Gurvich	axial to equitorial
aFBrF	89.53		3	1	4		Gurvich	equitorial to equitorial

Atom	x (Å)	y (Å)	z (Å)
Br1	0.0000	0.0000	0.2624
F2	0.0000	0.0000	-1.4266
F3	0.0000	1.7667	0.1016
F4	-1.7667	0.0000	0.1016
F5	0.0000	-1.7667	0.1016
F6	1.7667	0.0000	0.1016

	Br1	F2	F3	F4	F5	F6
Br1		1.6890	1.7740	1.7740	1.7740	1.7740
F2	1.6890		2.3360	2.3360	2.3360	2.3360
F3	1.7740	2.3360		2.4985	3.5334	2.4985
F4	1.7740	2.3360	2.4985		2.4985	3.5334
F5	1.7740	2.3360	3.5334	2.4985		2.4985
F6	1.7740	2.3360	2.4985	3.5334	2.4985

	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
F2	Br1	F3	84.800	F2	Br1	F4	84.800
F2	Br1	F5	84.800	F2	Br1	F6	84.800
F3	Br1	F4	89.529	F3	Br1	F5	169.600
F3	Br1	F6	89.529	F4	Br1	F5	89.529
F4	Br1	F6	169.600	F5	Br1	F6	89.529

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_4v	True				1.510	NSRDS-NBS10	± 0.15	C_4v	1	1

squib	reference	DOI
1965Beg/Fle:2236	GM Begun, WH Fletcher, DF Smith "Vibrational Spectra and Valence Force Constants of the Square-Pyramidal Molecules-XeOF4, IF5, BrF5, and ClF5" J. Chem. Phys. 42(6), 2236, 1965	10.1063/1.1696273
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

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Experimental data for BrF5 (bromine pentafluoride)

Experimental data for BrF₅ (bromine pentafluoride)