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	hartrees
Energy at 0K	-1068.510598
Energy at 298.15K	-1068.512076
HF Energy	-1068.510598
Nuclear repulsion energy	213.926233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1099	999	10.66
2	A	808	734	0.72
3	A	392	356	1.35
4	A	123	112	0.56
5	B	806	733	4.91
6	B	520	472	1.07

Atom	x (Å)	y (Å)	z (Å)
O1	0.335	0.585	0.759
O2	-0.335	-0.585	0.759
Cl3	-0.335	1.647	-0.357
Cl4	0.335	-1.647	-0.357

	O1	O2	Cl3	Cl4
O1		1.3489	1.6802	2.4958
O2	1.3489		2.4958	1.6802
Cl3	1.6802	2.4958		3.3626
Cl4	2.4958	1.6802	3.3626

Number	Element	Mulliken
1	O	-0.214
2	O	-0.214
3	Cl	0.214
4	Cl	0.214

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

using model chemistry: HF/6-311G**

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	-1.180	1.180
CHELPG
AIM
ESP

	x	y	z
x	2.530	-0.999	0.000
y	-0.999	6.590	0.000
z	0.000	0.000	3.380

<r²>	138.741
(<r²>)^1/2	11.779