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	hartrees
Energy at 0K	-2647.789137
Energy at 298.15K	-2647.793154
HF Energy	-2647.789137
Nuclear repulsion energy	95.957126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4163	3782	134.82
2	A'	1296	1177	46.35
3	A'	742	674	18.89

Atom	x (Å)	y (Å)
H1	-0.882	1.682
O2	0.021	1.410
Br3	0.021	-0.370

	H1	O2	Br3
H1		0.9421	2.2422
O2	0.9421		1.7808
Br3	2.2422	1.7808

Number	Element	Mulliken
1	H	0.234
2	O	-0.456
3	Br	0.222

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

using model chemistry: HF/6-311+G(3df,2p)

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
	-1.499	0.018	0.000	1.499
CHELPG
AIM
ESP

	x	y	z
x	3.388	-0.143	0.000
y	-0.143	4.918	0.000
z	0.000	0.000	3.270

<r²>	38.948
(<r²>)^1/2	6.241