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	hartrees
Energy at 0K	-1070.120255
Energy at 298.15K	-1070.121207
HF Energy	-1070.120255
Nuclear repulsion energy	197.662603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1123	1112	88.19
2	A	537	531	18.94
3	A	286	283	12.74
4	A	112	111	0.20
5	B	547	541	80.43
6	B	375	372	84.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.318	0.545	0.866
O2	-0.318	-0.545	0.866
Cl3	-0.318	1.811	-0.408
Cl4	0.318	-1.811	-0.408

	O1	O2	Cl3	Cl4
O1		1.2627	1.9055	2.6792
O2	1.2627		2.6792	1.9055
Cl3	1.9055	2.6792		3.6782
Cl4	2.6792	1.9055	3.6782

Number	Element	Mulliken
1	O	-0.004
2	O	-0.004
3	Cl	0.004
4	Cl	0.004

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.482	0.482
CHELPG
AIM
ESP

	x	y	z
x	3.844	-1.395	0.000
y	-1.395	12.079	0.000
z	0.000	0.000	5.045

<r²>	160.725
(<r²>)^1/2	12.678