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	hartrees
Energy at 0K	-3093.805599
Energy at 298.15K
HF Energy	-3093.805599
Nuclear repulsion energy	215.259310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	562	557	77.78
2	A'	542	537	24.82
3	A'	202	200	0.45

Atom	x (Å)	y (Å)
O1	0.000	1.030
Br2	-0.907	-0.656
Cl3	1.867	0.867

	O1	Br2	Cl3
O1		1.9150	1.8743
Br2	1.9150		3.1648
Cl3	1.8743	3.1648

Number	Element	Mulliken
1	O	-0.327
2	Br	0.251
3	Cl	0.076

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

using model chemistry: PBEPBE/3-21G

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
	-0.645	-1.253	0.000	1.410
CHELPG
AIM
ESP

	x	y	z
x	6.953	2.684	0.000
y	2.684	3.739	0.000
z	0.000	0.000	0.950

<r²>	146.261
(<r²>)^1/2	12.094