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	hartrees
Energy at 0K	-610.172690
Energy at 298.15K	-610.173229
HF Energy	-610.172690
Nuclear repulsion energy	88.544258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1463	1455	242.10
2	A'	502	499	38.26
3	A'	289	287	20.86

Atom	x (Å)	y (Å)
Cl1	-0.563	-1.010
O2	0.000	0.960
O3	1.196	1.186

	Cl1	O2	O3
Cl1		2.0488	2.8131
O2	2.0488		1.2168
O3	2.8131	1.2168

Number	Element	Mulliken
1	Cl	-0.098
2	O	0.056
3	O	0.042

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

using model chemistry: PBEPBE/cc-pVDZ

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
	0.525	1.173	0.000	1.285
CHELPG
AIM
ESP

	x	y	z
x	3.470	2.373	0.000
y	2.373	5.402	0.000
z	0.000	0.000	1.268

<r²>	66.699
(<r²>)^1/2	8.167