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	hartrees
Energy at 0K	-610.151072
Energy at 298.15K	-610.151627
HF Energy	-610.151072
Nuclear repulsion energy	89.579697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1457	1442	219.12
2	A'	512	507	39.76
3	A'	297	294	24.95

Atom	x (Å)	y (Å)
Cl1	-0.565	-0.986
O2	0.000	0.941
O3	1.200	1.154

	Cl1	O2	O3
Cl1		2.0079	2.7738
O2	2.0079		1.2186
O3	2.7738	1.2186

Number	Element	Mulliken
1	Cl	-0.077
2	O	0.058
3	O	0.019

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

using model chemistry: PBEPBE/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
	0.447	1.089	0.000	1.177
CHELPG
AIM
ESP

	x	y	z
x	4.097	2.194	0.000
y	2.194	5.741	0.000
z	0.000	0.000	2.157

<r²>	65.104
(<r²>)^1/2	8.069