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	hartrees
Energy at 0K	-3106.350260
Energy at 298.15K
HF Energy	-3106.350260
Nuclear repulsion energy	223.020364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	591	584	24.57
2	A'	529	523	29.09
3	A'	218	216	0.12

Atom	x (Å)	y (Å)
O1	0.000	1.004
Br2	-0.845	-0.684
Cl3	1.740	0.935

	O1	Br2	Cl3
O1		1.8877	1.7417
Br2	1.8877		3.0508
Cl3	1.7417	3.0508

Number	Element	Mulliken
1	O	-0.289
2	Br	0.150
3	Cl	0.138

All results from a given calculation for BrOCl (Bromine hypochlorite)

using model chemistry: PBEPBE/6-31+G**

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
	0.107	-0.891	0.000	0.898
CHELPG
AIM
ESP

	x	y	z
x	8.081	2.389	0.000
y	2.389	5.932	0.000
z	0.000	0.000	3.920

<r²>	137.815
(<r²>)^1/2	11.739