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	hartrees
Energy at 0K	-2873.978940
Energy at 298.15K	-2873.982933
HF Energy	-2873.978940
Nuclear repulsion energy	329.042288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	713	683	40.19
2	A₁	569	545	2.42
3	A₁	248	238	14.21
4	B₁	256	245	14.58
5	B₂	626	600	338.86
6	B₂	361	346	4.22

Atom	y (Å)	z (Å)
Br1	0.000	0.285
F2	0.000	-1.436
F3	1.804	0.163
F4	-1.804	0.163

	Br1	F2	F3	F4
Br1		1.7213	1.8079	1.8079
F2	1.7213		2.4103	2.4103
F3	1.8079	2.4103		3.6074
F4	1.8079	2.4103	3.6074

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Br1	F3	86.115		F2	Br1	F4	86.115
F3	Br1	F4	172.231

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

using model chemistry: B1B95/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	1.338
2	F	-0.381
3	F	-0.479
4	F	-0.479

	x	y	z	Total
	0.000	0.000	1.317	1.317
CHELPG
AIM
ESP

<r²>	101.586
(<r²>)^1/2	10.079

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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