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	hartrees
Energy at 0K	-61.584843
Energy at 298.15K	-61.586058
HF Energy	-61.584843
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	911	911	19.92
2	A	657	657	17.06
3	A	338	338	0.01
4	A	126	126	0.18
5	B	695	695	43.79
6	B	458	458	6.25

Atom	x (Å)	y (Å)	z (Å)
O1	0.335	0.603	0.815
O2	-0.335	-0.603	0.815
Cl3	-0.335	1.677	-0.383
Cl4	0.335	-1.677	-0.383

	O1	O2	Cl3	Cl4
O1		1.3786	1.7430	2.5751
O2	1.3786		2.5751	1.7430
Cl3	1.7430	2.5751		3.4198
Cl4	2.5751	1.7430	3.4198

Number	Element	Mulliken
1	O	-0.109
2	O	-0.109
3	Cl	0.109
4	Cl	0.109

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

using model chemistry: wB97X-D/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	-0.778	0.778
CHELPG
AIM
ESP

	x	y	z
x	2.627	-1.118	0.000
y	-1.118	7.665	0.000
z	0.000	0.000	3.843

<r²>	77.328
(<r²>)^1/2	8.794