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	hartrees
Energy at 0K	-2873.592929
Energy at 298.15K	-2873.596835
HF Energy	-2873.592929
Nuclear repulsion energy	325.307538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	669	648	38.07
2	A₁	549	531	3.18
3	A₁	230	223	12.79
4	B₁	251	243	14.22
5	B₂	625	605	286.76
6	B₂	341	330	3.03

Atom	y (Å)	z (Å)
Br1	0.000	0.294
F2	0.000	-1.449
F3	1.818	0.153
F4	-1.818	0.153

	Br1	F2	F3	F4
Br1		1.7427	1.8234	1.8234
F2	1.7427		2.4233	2.4233
F3	1.8234	2.4233		3.6359
F4	1.8234	2.4233	3.6359

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Br1	F3	85.581		F2	Br1	F4	85.581
F3	Br1	F4	171.162

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

using model chemistry: TPSSh/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	0.904
2	F	-0.209
3	F	-0.348
4	F	-0.348

	x	y	z	Total
	0.000	0.000	1.308	1.308
CHELPG
AIM
ESP

<r²>	103.219
(<r²>)^1/2	10.160

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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