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	hartrees
Energy at 0K	-1070.199400
Energy at 298.15K	-1070.200280
HF Energy	-1070.199400
Nuclear repulsion energy	191.661259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1232	1219	148.40
2	A	531	525	18.98
3	A	278	275	12.52
4	A	106	105	0.03
5	B	515	509	89.64
6	B	345	342	89.81

Atom	x (Å)	y (Å)	z (Å)
O1	0.315	0.532	0.897
O2	-0.315	-0.532	0.897
Cl3	-0.315	1.890	-0.422
Cl4	0.315	-1.890	-0.422

	O1	O2	Cl3	Cl4
O1		1.2352	1.9953	2.7575
O2	1.2352		2.7575	1.9953
Cl3	1.9953	2.7575		3.8323
Cl4	2.7575	1.9953	3.8323

Number	Element	Mulliken
1	O	0.001
2	O	0.001
3	Cl	-0.001
4	Cl	-0.001

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

using model chemistry: PBEPBEultrafine/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	0.736	0.736
CHELPG
AIM
ESP

	x	y	z
x	2.598	-1.776	0.000
y	-1.776	13.256	0.000
z	0.000	0.000	4.379

<r²>	172.456
(<r²>)^1/2	13.132