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	hartrees
Energy at 0K	-3072.531423
Energy at 298.15K	-3072.536275
HF Energy	-3072.531423
Nuclear repulsion energy	624.155966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	631	623	48.02
2	A₁	541	534	9.43
3	A₁	313	310	26.05
4	B₁	285	282	0.00
5	B₂	499	493	0.00
6	B₂	197	194	0.00
7	E	617	609	295.65
7	E	617	609	295.65
8	E	365	361	2.25
8	E	365	361	2.25
9	E	218	215	0.41
9	E	218	215	0.41

Atom	x (Å)	y (Å)	z (Å)
Br1	0.000	0.000	0.255
F2	0.000	0.000	-1.491
F3	0.000	1.795	0.125
F4	-1.795	0.000	0.125
F5	0.000	-1.795	0.125
F6	1.795	0.000	0.125

	Br1	F2	F3	F4	F5	F6
Br1		1.7459	1.7996	1.7996	1.7996	1.7996
F2	1.7459		2.4151	2.4151	2.4151	2.4151
F3	1.7996	2.4151		2.5384	3.5899	2.5384
F4	1.7996	2.4151	2.5384		2.5384	3.5899
F5	1.7996	2.4151	3.5899	2.5384		2.5384
F6	1.7996	2.4151	2.5384	3.5899	2.5384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	Br1	F3	85.857	F2	Br1	F4	85.857
F2	Br1	F5	85.857	F2	Br1	F6	85.857
F3	Br1	F4	89.701	F3	Br1	F5	171.714
F3	Br1	F6	89.701	F4	Br1	F5	89.701
F4	Br1	F6	171.714	F5	Br1	F6	89.701

All results from a given calculation for BrF₅ (bromine pentafluoride)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Br	1.029
2	F	-0.109
3	F	-0.230
4	F	-0.230
5	F	-0.230
6	F	-0.230

	x	y	z	Total
	0.000	0.000	1.280	1.280
CHELPG
AIM
ESP

<r²>	168.725
(<r²>)^1/2	12.989

All results from a given calculation for BrF5 (bromine pentafluoride)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for BrF₅ (bromine pentafluoride)