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	hartrees
Energy at 0K	-3107.338462
Energy at 298.15K
HF Energy	-3107.338462
Nuclear repulsion energy	228.518029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	702	666	9.13
2	A'	594	563	1.23
3	A'	243	231	0.13

Atom	x (Å)	y (Å)
O1	0.000	1.001
Br2	-0.824	-0.661
Cl3	1.697	0.890

	O1	Br2	Cl3
O1		1.8556	1.7009
Br2	1.8556		2.9604
Cl3	1.7009	2.9604

Number	Element	Mulliken
1	O	-0.447
2	Br	0.220
3	Cl	0.227

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

using model chemistry: B1B95/6-31G*

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
	0.115	-1.001	0.000	1.008
CHELPG
AIM
ESP

	x	y	z
x	6.422	1.904	0.000
y	1.904	4.666	0.000
z	0.000	0.000	2.791

<r²>	130.959
(<r²>)^1/2	11.444