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	hartrees
Energy at 0K	-1068.429308
Energy at 298.15K	-1068.430764
HF Energy	-1068.429308
Nuclear repulsion energy	213.812571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1078	969	8.86
2	A	831	747	0.24
3	A	390	351	1.29
4	A	117	105	0.49
5	B	833	748	2.63
6	B	516	463	0.81

Atom	x (Å)	y (Å)	z (Å)
O1	0.342	0.590	0.754
O2	-0.342	-0.590	0.754
Cl3	-0.342	1.646	-0.355
Cl4	0.342	-1.646	-0.355

	O1	O2	Cl3	Cl4
O1		1.3638	1.6773	2.4955
O2	1.3638		2.4955	1.6773
Cl3	1.6773	2.4955		3.3623
Cl4	2.4955	1.6773	3.3623

Number	Element	Mulliken
1	O	-0.270
2	O	-0.270
3	Cl	0.270
4	Cl	0.270

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

using model chemistry: HF/6-31G*

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	-1.097	1.097
CHELPG
AIM
ESP

	x	y	z
x	2.803	-0.902	0.000
y	-0.902	6.614	0.000
z	0.000	0.000	3.521

<r²>	138.362
(<r²>)^1/2	11.763