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	hartrees
Energy at 0K	-1070.572254
Energy at 298.15K	-1070.573574
HF Energy	-1070.572254
Nuclear repulsion energy	210.925271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	914	914	15.32
2	A	698	698	5.54
3	A	371	371	0.17
4	A	122	122	0.38
5	B	730	730	19.65
6	B	476	476	1.64

Atom	x (Å)	y (Å)	z (Å)
O1	0.333	0.595	0.820
O2	-0.333	-0.595	0.820
Cl3	-0.333	1.633	-0.386
Cl4	0.333	-1.633	-0.386

	O1	O2	Cl3	Cl4
O1		1.3639	1.7255	2.5340
O2	1.3639		2.5340	1.7255
Cl3	1.7255	2.5340		3.3338
Cl4	2.5340	1.7255	3.3338

Number	Element	Mulliken
1	O	-0.341
2	O	-0.341
3	Cl	0.341
4	Cl	0.341

All results from a given calculation for ClOOCl (Dichlorine dioxide)

using model chemistry: M06-2X/aug-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
	0.000	0.000	-0.684	0.684
CHELPG
AIM
ESP

	x	y	z
x	4.827	-0.874	0.000
y	-0.874	8.948	0.000
z	0.000	0.000	5.571

<r²>	139.429
(<r²>)^1/2	11.808