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	hartrees
Energy at 0K	-1070.239407
Energy at 298.15K	-1070.240546
HF Energy	-1070.239407
Nuclear repulsion energy	205.280542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	971	934	53.46
2	A	566	544	35.73
3	A	325	312	9.26
4	A	132	127	0.55
5	B	626	602	77.44
6	B	437	420	45.18

Atom	x (Å)	y (Å)	z (Å)
O1	0.321	0.566	0.840
O2	-0.321	-0.566	0.840
Cl3	-0.321	1.712	-0.396
Cl4	0.321	-1.712	-0.396

	O1	O2	Cl3	Cl4
O1		1.3018	1.8033	2.5917
O2	1.3018		2.5917	1.8033
Cl3	1.8033	2.5917		3.4831
Cl4	2.5917	1.8033	3.4831

Number	Element	Mulliken
1	O	-0.092
2	O	-0.092
3	Cl	0.092
4	Cl	0.092

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

using model chemistry: HSEh1PBE/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	-0.391	0.391
CHELPG
AIM
ESP

	x	y	z
x	2.643	-1.218	0.000
y	-1.218	8.874	0.000
z	0.000	0.000	3.923

<r²>	148.009
(<r²>)^1/2	12.166