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	hartrees
Energy at 0K	-60.514738
Energy at 298.15K	-60.516196
HF Energy	-60.514738
Nuclear repulsion energy	65.779361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1098	986	8.82
2	A	839	753	0.27
3	A	387	347	1.43
4	A	117	105	0.43
5	B	842	756	3.37
6	B	512	460	1.10

Atom	x (Å)	y (Å)	z (Å)
O1	0.342	0.593	0.758
O2	-0.342	-0.593	0.758
Cl3	-0.342	1.650	-0.357
Cl4	0.342	-1.650	-0.357

	O1	O2	Cl3	Cl4
O1		1.3692	1.6822	2.5047
O2	1.3692		2.5047	1.6822
Cl3	1.6822	2.5047		3.3699
Cl4	2.5047	1.6822	3.3699

Number	Element	Mulliken
1	O	-0.159
2	O	-0.159
3	Cl	0.159
4	Cl	0.159

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

using model chemistry: HF/CEP-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	-1.083	1.083
CHELPG
AIM
ESP

	x	y	z
x	2.580	-0.988	0.000
y	-0.988	6.614	0.000
z	0.000	0.000	3.456

<r²>	74.805
(<r²>)^1/2	8.649