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	hartrees
Energy at 0K	-1070.102640
Energy at 298.15K	-1070.103526
HF Energy	-1070.102640
Nuclear repulsion energy	194.718944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1177	1160	111.16
2	A	532	524	19.26
3	A	278	274	12.86
4	A	107	105	0.09
5	B	529	521	80.32
6	B	355	350	90.26

Atom	x (Å)	y (Å)	z (Å)
O1	0.320	0.543	0.880
O2	-0.320	-0.543	0.880
Cl3	-0.320	1.846	-0.414
Cl4	0.320	-1.846	-0.414

	O1	O2	Cl3	Cl4
O1		1.2606	1.9441	2.7162
O2	1.2606		2.7162	1.9441
Cl3	1.9441	2.7162		3.7461
Cl4	2.7162	1.9441	3.7461

Number	Element	Mulliken
1	O	-0.033
2	O	-0.033
3	Cl	0.033
4	Cl	0.033

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

using model chemistry: PBEPBE/6-31G*

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	0.555	0.555
CHELPG
AIM
ESP

	x	y	z
x	2.890	-1.535	0.000
y	-1.535	11.987	0.000
z	0.000	0.000	4.384

<r²>	165.731
(<r²>)^1/2	12.874