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	hartrees
Energy at 0K	-610.501754
Energy at 298.15K	-610.501897
HF Energy	-610.501754
Nuclear repulsion energy	84.209123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1666	1602	206.03
2	A'	321	309	0.10
3	A'	131	126	0.14

Atom	x (Å)	y (Å)
Cl1	-0.546	-1.132
O2	0.000	1.074
O3	1.159	1.331

	Cl1	O2	O3
Cl1		2.2729	2.9956
O2	2.2729		1.1875
O3	2.9956	1.1875

Number	Element	Mulliken
1	Cl	-0.127
2	O	0.056
3	O	0.070

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

using model chemistry: B1B95/cc-pVDZ

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
	0.692	1.483	0.000	1.637
CHELPG
AIM
ESP

	x	y	z
x	3.278	2.248	0.000
y	2.248	5.690	0.000
z	0.000	0.000	1.261

<r²>	74.795
(<r²>)^1/2	8.648