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	hartrees
Energy at 0K	-2873.020004
Energy at 298.15K	-2873.023758
HF Energy	-2873.020004
Nuclear repulsion energy	320.306060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	628	620	40.21
2	A₁	517	511	4.74
3	A₁	204	201	10.51
4	B₁	243	240	12.98
5	B₂	590	583	270.27
6	B₂	314	310	1.95

Atom	y (Å)	z (Å)
Br1	0.000	0.277
F2	0.000	-1.484
F3	1.843	0.203
F4	-1.843	0.203

	Br1	F2	F3	F4
Br1		1.7613	1.8441	1.8441
F2	1.7613		2.4982	2.4982
F3	1.8441	2.4982		3.6851
F4	1.8441	2.4982	3.6851

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Br1	F3	87.689		F2	Br1	F4	87.689
F3	Br1	F4	175.378

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

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	0.761
2	F	-0.167
3	F	-0.297
4	F	-0.297

	x	y	z	Total
	0.000	0.000	1.251	1.251
CHELPG
AIM
ESP

<r²>	106.293
(<r²>)^1/2	10.310

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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