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	hartrees
Energy at 0K	-1070.712430
Energy at 298.15K	-1070.713312
HF Energy	-1070.712430
Nuclear repulsion energy	197.697507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1085	1071	98.65
2	A	521	514	17.04
3	A	262	258	14.69
4	A	112	111	0.53
5	B	538	531	65.05
6	B	354	350	95.16

Atom	x (Å)	y (Å)	z (Å)
O1	0.315	0.544	0.873
O2	-0.315	-0.544	0.873
Cl3	-0.315	1.808	-0.411
Cl4	0.315	-1.808	-0.411

	O1	O2	Cl3	Cl4
O1		1.2573	1.9091	2.6797
O2	1.2573		2.6797	1.9091
Cl3	1.9091	2.6797		3.6714
Cl4	2.6797	1.9091	3.6714

Number	Element	Mulliken
1	O	0.052
2	O	0.052
3	Cl	-0.052
4	Cl	-0.052

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.385	0.385
CHELPG
AIM
ESP

	x	y	z
x	5.309	-1.420	0.000
y	-1.420	13.646	0.000
z	0.000	0.000	6.425

<r²>	160.805
(<r²>)^1/2	12.681