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	hartrees
Energy at 0K	-2637.142426
Energy at 298.15K	-2637.146364
HF Energy	-2637.142426
Nuclear repulsion energy	89.494328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3264	11.60
2	A'	1209	1167	37.44
3	A'	598	577	0.26

Atom	x (Å)	y (Å)
H1	-0.959	1.738
O2	0.022	1.518
Br3	0.022	-0.397

	H1	O2	Br3
H1		1.0055	2.3488
O2	1.0055		1.9144
Br3	2.3488	1.9144

Number	Element	Mulliken
1	H	0.359
2	O	-0.521
3	Br	0.162

All results from a given calculation for HOBr (Hypobromous acid)

using model chemistry: B3LYP/3-21G

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
	-1.862	-0.157	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	1.252	-0.395	0.000
y	-0.395	3.842	0.000
z	0.000	0.000	0.567

<r²>	42.103
(<r²>)^1/2	6.489