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	hartrees
Energy at 0K	-610.350177
Energy at 298.15K	-610.350321
HF Energy	-610.350177
Nuclear repulsion energy	84.609053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1650	1582	192.53
2	A'	339	325	0.31
3	A'	122	117	0.64

Atom	x (Å)	y (Å)
Cl1	-0.552	-1.113
O2	0.000	1.058
O3	1.173	1.306

	Cl1	O2	O3
Cl1		2.2402	2.9706
O2	2.2402		1.1986
O3	2.9706	1.1986

Number	Element	Mulliken
1	Cl	-0.106
2	O	0.037
3	O	0.068

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

using model chemistry: B3PW91/6-31G**

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
	0.685	1.443	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	3.417	2.250	-0.000
y	2.250	5.761	-0.001
z	-0.000	-0.001	1.441

<r²>	73.719
(<r²>)^1/2	8.586