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	hartrees
Energy at 0K	-1068.563985
Energy at 298.15K	-1068.565473
HF Energy	-1068.563985
Nuclear repulsion energy	216.263220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1093	991	5.10
2	A	841	762	0.19
3	A	394	357	1.58
4	A	116	105	0.41
5	B	848	769	0.06
6	B	524	475	1.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.309	0.602	0.663
O2	-0.309	-0.602	0.663
Cl3	-0.309	1.661	-0.312
Cl4	0.309	-1.661	-0.312

	O1	O2	Cl3	Cl4
O1		1.3534	1.5663	2.4639
O2	1.3534		2.4639	1.5663
Cl3	1.5663	2.4639		3.3790
Cl4	2.4639	1.5663	3.3790

Number	Element	Mulliken
1	O	-0.094
2	O	-0.094
3	Cl	0.094
4	Cl	0.094

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

using model chemistry: HF/Def2TZVPP

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	-0.912	0.912
CHELPG
AIM
ESP

	x	y	z
x	3.495	-0.806	0.000
y	-0.806	7.090	0.000
z	0.000	0.000	4.177

<r²>	135.809
(<r²>)^1/2	11.654