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	hartrees
Energy at 0K	-610.425653
Energy at 298.15K	-610.425750
HF Energy	-610.425653
Nuclear repulsion energy	82.646383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1703	1615	151.97
2	A'	293	277	0.60
3	A'	127	121	1.00

Atom	x (Å)	y (Å)
Cl1	-0.548	-1.166
O2	0.000	1.107
O3	1.164	1.372

	Cl1	O2	O3
Cl1		2.3387	3.0615
O2	2.3387		1.1939
O3	3.0615	1.1939

Number	Element	Mulliken
1	Cl	-0.099
2	O	0.032
3	O	0.067

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

using model chemistry: mPW1PW91/6-31G*

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
	0.626	1.330	0.000	1.470
CHELPG
AIM
ESP

	x	y	z
x	3.334	2.150	-0.000
y	2.150	5.689	-0.001
z	-0.000	-0.001	1.432

<r²>	77.780
(<r²>)^1/2	8.819