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	hartrees
Energy at 0K	-1070.757531
Energy at 298.15K	-1070.758618
HF Energy	-1070.757531
Nuclear repulsion energy	207.247674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	839	807	19.01
2	A	546	525	22.02
3	A	324	312	1.20
4	A	125	120	0.36
5	B	636	612	47.87
6	B	441	424	15.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.312	0.609	0.682
O2	-0.312	-0.609	0.682
Cl3	-0.312	1.644	-0.321
Cl4	0.312	-1.644	-0.321

	O1	O2	Cl3	Cl4
O1		1.3682	1.5698	2.4659
O2	1.3682		2.4659	1.5698
Cl3	1.5698	2.4659		3.3464
Cl4	2.4659	1.5698	3.3464

Number	Element	Mulliken
1	O	-0.049
2	O	-0.049
3	Cl	0.049
4	Cl	0.049

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.619	0.619
CHELPG
AIM
ESP

	x	y	z
x	3.667	-1.084	0.000
y	-1.084	9.118	0.000
z	0.000	0.000	4.751

<r²>	145.311
(<r²>)^1/2	12.055