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	hartrees
Energy at 0K	-2873.590958
Energy at 298.15K	-2873.594912
Nuclear repulsion energy	323.459130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	685	656	29.24
2	A₁	573	549	2.22
3	A₁	237	227	15.05
4	B₁	254	243	17.06
5	B₂	667	639	250.79
6	B₂	336	322	4.57

Atom	y (Å)	z (Å)
Br1	0.000	0.292
F2	0.000	-1.473
F3	1.824	0.169
F4	-1.824	0.169

	Br1	F2	F3	F4
Br1		1.7650	1.8284	1.8284
F2	1.7650		2.4545	2.4545
F3	1.8284	2.4545		3.6485
F4	1.8284	2.4545	3.6485

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Br1	F3	86.149		F2	Br1	F4	86.149
F3	Br1	F4	172.299

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

using model chemistry: mPW1PW91/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	1.047
2	F	-0.268
3	F	-0.389
4	F	-0.389

	x	y	z	Total
	0.000	0.000	1.605	1.605
CHELPG
AIM
ESP

<r²>	103.989
(<r²>)^1/2	10.198

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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