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	hartrees
Energy at 0K	-1070.676090
Energy at 298.15K	-1070.677348
HF Energy	-1070.676090
Nuclear repulsion energy	210.626247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	885	847	15.63
2	A	642	614	11.41
3	A	354	339	0.00
4	A	126	120	0.26
5	B	699	669	28.49
6	B	472	451	4.25

Atom	x (Å)	y (Å)	z (Å)
O1	0.311	0.607	0.683
O2	-0.311	-0.607	0.683
Cl3	-0.311	1.644	-0.321
Cl4	0.311	-1.644	-0.321

	O1	O2	Cl3	Cl4
O1		1.3644	1.5716	2.4643
O2	1.3644		2.4643	1.5716
Cl3	1.5716	2.4643		3.3457
Cl4	2.4643	1.5716	3.3457

Number	Element	Mulliken
1	O	-0.203
2	O	-0.203
3	Cl	0.203
4	Cl	0.203

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.576	0.576
CHELPG
AIM
ESP

	x	y	z
x	5.130	-0.865	0.000
y	-0.865	9.458	0.000
z	0.000	0.000	5.828

<r²>	140.674
(<r²>)^1/2	11.861