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	hartrees
Energy at 0K	-610.478036
Energy at 298.15K	-610.478179
HF Energy	-610.478036
Nuclear repulsion energy	84.965693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1609	1553	191.09
2	A'	340	328	0.68
3	A'	120	116	1.33

Atom	x (Å)	y (Å)
Cl1	-0.551	-1.106
O2	0.000	1.052
O3	1.171	1.298

	Cl1	O2	O3
Cl1		2.2265	2.9566
O2	2.2265		1.1967
O3	2.9566	1.1967

Number	Element	Mulliken
1	Cl	-0.115
2	O	0.062
3	O	0.053

All results from a given calculation for ClOO (chloroperoxy radical)

using model chemistry: B3LYP/6-31G(2df,p)

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
	0.650	1.434	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	3.958	2.162	0.000
y	2.162	6.167	0.000
z	0.000	0.000	2.152

<r²>	73.074
(<r²>)^1/2	8.548