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	hartrees
Energy at 0K	-1070.490597
Energy at 298.15K	-1070.491673
HF Energy	-1070.490597
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	867	867	41.14
2	A	597	597	25.66
3	A	327	327	1.01
4	A	117	117	0.20
5	B	622	622	61.02
6	B	418	418	10.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.340	0.597	0.871
O2	-0.340	-0.597	0.871
Cl3	-0.340	1.778	-0.410
Cl4	0.340	-1.778	-0.410

	O1	O2	Cl3	Cl4
O1		1.3738	1.8705	2.6985
O2	1.3738		2.6985	1.8705
Cl3	1.8705	2.6985		3.6204
Cl4	2.6985	1.8705	3.6204

Number	Element	Mulliken
1	O	-0.131
2	O	-0.131
3	Cl	0.131
4	Cl	0.131

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

using model chemistry: wB97X-D/SDD

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	-0.721	0.721
CHELPG
AIM
ESP

	x	y	z
x	2.056	-1.484	0.000
y	-1.484	9.025	0.000
z	0.000	0.000	3.813

<r²>	158.664
(<r²>)^1/2	12.596