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	hartrees
Energy at 0K	-1065.419545
Energy at 298.15K	-1065.420540
HF Energy	-1065.419545
Nuclear repulsion energy	195.378313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	890	859	21.14
2	A	587	566	21.64
3	A	298	287	1.17
4	A	107	104	0.05
5	B	603	581	78.39
6	B	388	374	14.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.359	0.616	0.881
O2	-0.359	-0.616	0.881
Cl3	-0.359	1.775	-0.415
Cl4	0.359	-1.775	-0.415

	O1	O2	Cl3	Cl4
O1		1.4261	1.8817	2.7198
O2	1.4261		2.7198	1.8817
Cl3	1.8817	2.7198		3.6226
Cl4	2.7198	1.8817	3.6226

Number	Element	Mulliken
1	O	-0.100
2	O	-0.100
3	Cl	0.100
4	Cl	0.100

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.259	0.259
CHELPG
AIM
ESP

	x	y	z
x	1.972	-1.535	0.000
y	-1.535	9.007	0.000
z	0.000	0.000	3.429

<r²>	159.755
(<r²>)^1/2	12.639