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	hartrees
Energy at 0K	-2721.862626
Energy at 298.15K
HF Energy	-2721.862626
Nuclear repulsion energy	147.452886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	1457	1398	291.46	13.55	0.27	0.43
2	A'	444	426	22.22	3.82	0.69	0.82
3	A'	185	178	25.73	3.95	0.27	0.42

Atom	x (Å)	y (Å)
Br1	0.000	0.780
O2	0.473	-1.317
O3	-0.473	-2.095

	Br1	O2	O3
Br1		2.1490	2.9131
O2	2.1490		1.2253
O3	2.9131	1.2253

Number	Element	Mulliken
1	Br	-0.022
2	O	0.000
3	O	0.021

All results from a given calculation for BrOO (Bromine dioxide)

using model chemistry: TPSSh/6-31G*

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.070	-0.665	0.000	0.668
CHELPG
AIM
ESP

	x	y	z
x	2.933	0.471	0.000
y	0.471	8.379	0.000
z	0.000	0.000	2.380

<r²>	91.067
(<r²>)^1/2	9.543