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	hartrees
Energy at 0K	-608.602261
Energy at 298.15K	-608.602889
HF Energy	-608.602261
Nuclear repulsion energy	91.930229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1507	1483	216.77
2	A'	557	548	53.40
3	A'	331	326	25.83

Atom	x (Å)	y (Å)
Cl1	-0.561	-0.946
O2	0.000	0.906
O3	1.192	1.104

	Cl1	O2	O3
Cl1		1.9343	2.6967
O2	1.9343		1.2080
O3	2.6967	1.2080

Number	Element	Mulliken
1	Cl	-0.047
2	O	0.051
3	O	-0.004

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

using model chemistry: LSDA/6-31G(2df,p)

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
	0.260	0.786	0.000	0.828
CHELPG
AIM
ESP

	x	y	z
x	4.032	2.099	0.000
y	2.099	5.428	0.000
z	0.000	0.000	2.129

<r²>	62.157
(<r²>)^1/2	7.884