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	hartrees
Energy at 0K	-1070.722652
Energy at 298.15K	-1070.723617
HF Energy	-1070.722652
Nuclear repulsion energy	198.753365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1035	997	102.50
2	A	537	517	33.44
3	A	287	276	18.81
4	A	117	113	0.75
5	B	563	542	91.39
6	B	384	370	87.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.320	0.551	0.861
O2	-0.320	-0.551	0.861
Cl3	-0.320	1.795	-0.405
Cl4	0.320	-1.795	-0.405

	O1	O2	Cl3	Cl4
O1		1.2744	1.8873	2.6663
O2	1.2744		2.6663	1.8873
Cl3	1.8873	2.6663		3.6474
Cl4	2.6663	1.8873	3.6474

Number	Element	Mulliken
1	O	-0.068
2	O	-0.068
3	Cl	0.068
4	Cl	0.068

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

using model chemistry: TPSSh/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	0.064	0.064
CHELPG
AIM
ESP

	x	y	z
x	2.585	-1.562	0.000
y	-1.562	11.088	0.000
z	0.000	0.000	4.169

<r²>	159.206
(<r²>)^1/2	12.618