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	hartrees
Energy at 0K	-2872.837103
Energy at 298.15K	-2872.840819
Nuclear repulsion energy	316.191494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	609	606	28.61
2	A₁	528	525	3.10
3	A₁	190	189	9.95
4	B₁	240	238	13.91
5	B₂	627	623	189.52
6	B₂	285	283	2.88

Atom	y (Å)	z (Å)
Br1	0.000	0.282
F2	0.000	-1.527
F3	1.862	0.215
F4	-1.862	0.215

	Br1	F2	F3	F4
Br1		1.8096	1.8631	1.8631
F2	1.8096		2.5495	2.5495
F3	1.8631	2.5495		3.7237
F4	1.8631	2.5495	3.7237

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Br1	F3	87.912		F2	Br1	F4	87.912
F3	Br1	F4	175.825

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.920
2	F	-0.247
3	F	-0.337
4	F	-0.337

	x	y	z	Total
	0.000	0.000	1.461	1.461
CHELPG
AIM
ESP

<r²>	107.970
(<r²>)^1/2	10.391

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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