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	hartrees
Energy at 0K	-2647.604875
Energy at 298.15K	-2647.608853
HF Energy	-2647.604875
Nuclear repulsion energy	94.604049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3672	82.59
2	A'	1198	1152	51.43
3	A'	676	650	11.54

Atom	x (Å)	y (Å)
H1	-0.917	1.660
O2	0.021	1.433
Br3	0.021	-0.375

	H1	O2	Br3
H1		0.9654	2.2408
O2	0.9654		1.8080
Br3	2.2408	1.8080

Number	Element	Mulliken
1	H	0.344
2	O	-0.544
3	Br	0.199

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

using model chemistry: B3PW91/6-31G(2df,p)

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
	-1.428	0.225	0.000	1.446
CHELPG
AIM
ESP

	x	y	z
x	3.187	-0.207	0.000
y	-0.207	4.544	0.000
z	0.000	0.000	2.942

<r²>	39.141
(<r²>)^1/2	6.256