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	hartrees
Energy at 0K	-603.121446
Energy at 298.15K	-603.122039
HF Energy	-603.121446
Nuclear repulsion energy	87.383771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1500	1370	32.90
2	A'	598	546	28.83
3	A'	352	321	6.32

Atom	x (Å)	y (Å)
Cl1	-0.612	-0.963
O2	0.000	0.942
O3	1.299	1.105

	Cl1	O2	O3
Cl1		2.0008	2.8162
O2	2.0008		1.3097
O3	2.8162	1.3097

Number	Element	Mulliken
1	Cl	-0.171
2	O	0.112
3	O	0.059

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

using model chemistry: PBEPBE/STO-3G

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
	0.940	1.667	0.000	1.914
CHELPG
AIM
ESP

	x	y	z
x	1.994	1.760	0.000
y	1.760	3.012	0.000
z	0.000	0.000	0.218

<r²>	65.168
(<r²>)^1/2	8.073