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	hartrees
Energy at 0K	-46.709011
Energy at 298.15K	-46.709039
HF Energy	-46.709011
Nuclear repulsion energy	31.998481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1621	1566	130.81
2	A'	268	259	0.13
3	A'	106	102	0.60

Atom	x (Å)	y (Å)
Cl1	-1.050	-1.353
O2	0.000	0.779
O3	1.225	0.800

	Cl1	O2	O3
Cl1		2.3765	3.1325
O2	2.3765		1.2250
O3	3.1325	1.2250

Number	Element	Mulliken
1	Cl	-0.088
2	O	0.027
3	O	0.061

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

using model chemistry: B3LYP/CEP-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
	0.817	1.015	0.000	1.302
CHELPG
AIM
ESP

	x	y	z
x	4.528	2.652	-0.000
y	2.652	4.787	0.000
z	-0.000	0.000	1.213

<r²>	50.793
(<r²>)^1/2	7.127