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	hartrees
Energy at 0K	-1070.620746
Energy at 298.15K	-1070.621955
HF Energy	-1070.620746
Nuclear repulsion energy	207.144515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	941	900	35.73
2	A	599	573	29.05
3	A	345	330	2.01
4	A	134	128	0.38
5	B	650	621	62.13
6	B	454	434	21.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.313	0.604	0.679
O2	-0.313	-0.604	0.679
Cl3	-0.313	1.647	-0.319
Cl4	0.313	-1.647	-0.319

	O1	O2	Cl3	Cl4
O1		1.3607	1.5730	2.4628
O2	1.3607		2.4628	1.5730
Cl3	1.5730	2.4628		3.3534
Cl4	2.4628	1.5730	3.3534

Number	Element	Mulliken
1	O	-0.145
2	O	-0.145
3	Cl	0.145
4	Cl	0.145

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

using model chemistry: wB97X-D/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	-0.699	0.699
CHELPG
AIM
ESP

	x	y	z
x	2.578	-1.219	0.000
y	-1.219	8.301	0.000
z	0.000	0.000	3.827

<r²>	145.878
(<r²>)^1/2	12.078