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	hartrees
Energy at 0K	-610.174565
Energy at 298.15K	-610.174691
Nuclear repulsion energy	83.331884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1698	1615	168.51
2	A'	305	290	0.17
3	A'	136	129	0.41

Atom	x (Å)	y (Å)
Cl1	-0.548	-1.149
O2	0.000	1.092
O3	1.165	1.349

	Cl1	O2	O3
Cl1		2.3068	3.0293
O2	2.3068		1.1935
O3	3.0293	1.1935

Number	Element	Mulliken
1	Cl	-0.103
2	O	0.034
3	O	0.069

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

using model chemistry: HSEh1PBE/6-31G*

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
	0.655	1.386	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	3.370	2.197	0.000
y	2.197	5.749	0.000
z	0.000	0.000	1.437

<r²>	76.391
(<r²>)^1/2	8.740