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	hartrees
Energy at 0K	-1070.181722
Energy at 298.15K	-1070.182667
HF Energy	-1070.181722
Nuclear repulsion energy	195.783653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1141	1134	104.60
2	A	539	535	16.90
3	A	288	286	10.40
4	A	109	108	0.20
5	B	538	535	83.04
6	B	366	364	83.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.318	0.542	0.877
O2	-0.318	-0.542	0.877
Cl3	-0.318	1.833	-0.412
Cl4	0.318	-1.833	-0.412

	O1	O2	Cl3	Cl4
O1		1.2569	1.9324	2.7025
O2	1.2569		2.7025	1.9324
Cl3	1.9324	2.7025		3.7215
Cl4	2.7025	1.9324	3.7215

Number	Element	Mulliken
1	O	-0.085
2	O	-0.085
3	Cl	0.085
4	Cl	0.085

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.496	0.496
CHELPG
AIM
ESP

	x	y	z
x	5.288	-1.481	0.000
y	-1.481	14.059	0.000
z	0.000	0.000	6.441

<r²>	164.333
(<r²>)^1/2	12.819