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	hartrees
Energy at 0K	-1070.489111
Energy at 298.15K	-1070.490408
HF Energy	-1070.489111
Nuclear repulsion energy	211.090977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	920	874	16.05
2	A	697	663	9.38
3	A	366	348	0.15
4	A	122	116	0.34
5	B	726	690	25.36
6	B	474	451	2.36

Atom	x (Å)	y (Å)	z (Å)
O1	0.334	0.599	0.815
O2	-0.334	-0.599	0.815
Cl3	-0.334	1.634	-0.384
Cl4	0.334	-1.634	-0.384

	O1	O2	Cl3	Cl4
O1		1.3715	1.7188	2.5341
O2	1.3715		2.5341	1.7188
Cl3	1.7188	2.5341		3.3350
Cl4	2.5341	1.7188	3.3350

Number	Element	Mulliken
1	O	-0.216
2	O	-0.216
3	Cl	0.216
4	Cl	0.216

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

using model chemistry: M06-2X/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	-0.828	0.828
CHELPG
AIM
ESP

	x	y	z
x	2.857	-0.927	0.000
y	-0.927	7.086	0.000
z	0.000	0.000	3.822

<r²>	139.118
(<r²>)^1/2	11.795