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	hartrees
Energy at 0K	-2649.536497
Energy at 298.15K	-2649.540471
HF Energy	-2649.536497
Nuclear repulsion energy	93.077764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3676	92.62
2	A'	1192	1146	45.54
3	A'	663	637	11.45

Atom	x (Å)	y (Å)
H1	-0.920	1.682
O2	0.021	1.458
Br3	0.021	-0.381

	H1	O2	Br3
H1		0.9676	2.2680
O2	0.9676		1.8398
Br3	2.2680	1.8398

Number	Element	Mulliken
1	H	0.158
2	O	-0.519
3	Br	0.361

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

using model chemistry: PBE1PBE/aug-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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.424	0.024	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	3.595	-0.162	0.000
y	-0.162	5.171	0.000
z	0.000	0.000	3.452

<r²>	40.408
(<r²>)^1/2	6.357