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	hartrees
Energy at 0K	-1070.392939
Energy at 298.15K	-1070.394041
HF Energy	-1070.095069
Nuclear repulsion energy	208.001626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	793	762	11.27
2	A	564	542	16.65
3	A	329	316	0.22
4	A	121	116	0.39
5	B	656	631	31.78
6	B	442	424	6.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.331	0.610	0.827
O2	-0.331	-0.610	0.827
Cl3	-0.331	1.664	-0.389
Cl4	0.331	-1.664	-0.389

	O1	O2	Cl3	Cl4
O1		1.3876	1.7404	2.5783
O2	1.3876		2.5783	1.7404
Cl3	1.7404	2.5783		3.3935
Cl4	2.5783	1.7404	3.3935

Number	Element	Mulliken
1	O	-0.196
2	O	-0.196
3	Cl	0.196
4	Cl	0.196

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	-0.625	0.625
CHELPG
AIM
ESP

	x	y	z
x	5.157	-0.914	0.000
y	-0.914	9.775	0.000
z	0.000	0.000	5.950

<r²>	143.462
(<r²>)^1/2	11.978