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	hartrees
Energy at 0K	-2873.058533
Energy at 298.15K	-2873.062296
Nuclear repulsion energy	320.348302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	629	625	38.09
2	A₁	518	514	4.70
3	A₁	205	204	10.20
4	B₁	242	240	12.18
5	B₂	589	585	279.42
6	B₂	313	311	2.08

Atom	y (Å)	z (Å)
Br1	0.000	0.282
F2	0.000	-1.487
F3	1.848	0.194
F4	-1.848	0.194

	Br1	F2	F3	F4
Br1		1.7691	1.8500	1.8500
F2	1.7691		2.4982	2.4982
F3	1.8500	2.4982		3.6957
F4	1.8500	2.4982	3.6957

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Br1	F3	87.278		F2	Br1	F4	87.278
F3	Br1	F4	174.556

All results from a given calculation for BrF₃ (Bromine trifluoride)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	1.304
2	F	-0.386
3	F	-0.459
4	F	-0.459

	x	y	z	Total
	0.000	0.000	1.223	1.223
CHELPG
AIM
ESP

<r²>	106.419
(<r²>)^1/2	10.316

All results from a given calculation for BrF3 (Bromine trifluoride)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for BrF₃ (Bromine trifluoride)