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	hartrees
Energy at 0K	-1065.475361
Energy at 298.15K	-1065.476384
HF Energy	-1065.475361
Nuclear repulsion energy	202.452930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	838	804	6.84
2	A	609	585	20.25
3	A	299	287	0.06
4	A	102	98	0.21
5	B	639	613	63.13
6	B	410	393	5.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.357	0.644	0.834
O2	-0.357	-0.644	0.834
Cl3	-0.357	1.705	-0.392
Cl4	0.357	-1.705	-0.392

	O1	O2	Cl3	Cl4
O1		1.4726	1.7716	2.6500
O2	1.4726		2.6500	1.7716
Cl3	1.7716	2.6500		3.4843
Cl4	2.6500	1.7716	3.4843

Number	Element	Mulliken
1	O	-0.148
2	O	-0.148
3	Cl	0.148
4	Cl	0.148

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

using model chemistry: B3PW91/3-21G*

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	-0.762	0.762
CHELPG
AIM
ESP

	x	y	z
x	2.545	-1.119	0.000
y	-1.119	7.958	0.000
z	0.000	0.000	3.526

<r²>	149.645
(<r²>)^1/2	12.233