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	hartrees
Energy at 0K	-3107.139060
Energy at 298.15K
HF Energy	-3107.139060
Nuclear repulsion energy	228.023996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	702	666	10.20
2	A'	595	564	1.34
3	A'	245	232	0.13

Atom	x (Å)	y (Å)
O1	0.000	1.001
Br2	-0.826	-0.664
Cl3	1.700	0.895

	O1	Br2	Cl3
O1		1.8587	1.7036
Br2	1.8587		2.9686
Cl3	1.7036	2.9686

Number	Element	Mulliken
1	O	-0.447
2	Br	0.219
3	Cl	0.228

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

using model chemistry: mPW1PW91/6-31G*

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
	0.121	-0.988	0.000	0.996
CHELPG
AIM
ESP

	x	y	z
x	6.458	1.925	0.000
y	1.925	4.688	0.000
z	0.000	0.000	2.796

<r²>	131.556
(<r²>)^1/2	11.470