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	hartrees
Energy at 0K	-3109.552313
Energy at 298.15K	-3109.555701
HF Energy	-3109.552313
Nuclear repulsion energy	227.582542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	670	645	6.74
2	A'	573	551	1.97
3	A'	236	227	0.10

Atom	x (Å)	y (Å)
O1	0.000	0.983
Br2	-0.820	-0.683
Cl3	1.689	0.944

	O1	Br2	Cl3
O1		1.8571	1.6895
Br2	1.8571		2.9908
Cl3	1.6895	2.9908

Number	Element	Mulliken
1	O	-0.224
2	Br	0.141
3	Cl	0.083

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

using model chemistry: B3LYP/Def2TZVPP

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
	0.100	-0.890	0.000	0.896
CHELPG
AIM
ESP

	x	y	z
x	7.359	2.092	0.000
y	2.092	5.598	0.000
z	0.000	0.000	3.486

<r²>	132.709
(<r²>)^1/2	11.520