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	hartrees
Energy at 0K	-1070.640561
Energy at 298.15K	-1070.641792
HF Energy	-1070.640561
Nuclear repulsion energy	207.902480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	907	866	29.21
2	A	626	598	24.92
3	A	350	334	0.43
4	A	130	124	0.30
5	B	678	647	47.96
6	B	459	438	12.07

Atom	x (Å)	y (Å)	z (Å)
O1	0.314	0.604	0.683
O2	-0.314	-0.604	0.683
Cl3	-0.314	1.643	-0.322
Cl4	0.314	-1.643	-0.322

	O1	O2	Cl3	Cl4
O1		1.3614	1.5753	2.4614
O2	1.3614		2.4614	1.5753
Cl3	1.5753	2.4614		3.3449
Cl4	2.4614	1.5753	3.3449

Number	Element	Mulliken
1	O	-0.082
2	O	-0.082
3	Cl	0.082
4	Cl	0.082

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

using model chemistry: wB97X-D/TZVP

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	-0.735	0.735
CHELPG
AIM
ESP

	x	y	z
x	2.942	-1.129	0.000
y	-1.129	8.153	0.000
z	0.000	0.000	4.176

<r²>	144.561
(<r²>)^1/2	12.023