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	hartrees
Energy at 0K	-1064.886390
Energy at 298.15K	-1064.887246
HF Energy	-1064.886390
Nuclear repulsion energy	189.570465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	981	972	41.86
2	A	517	513	21.65
3	A	288	285	4.23
4	A	94	93
5	B	528	523	110.92
6	B	361	357	29.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.349	0.597	0.906
O2	-0.349	-0.597	0.906
Cl3	-0.349	1.862	-0.426
Cl4	0.349	-1.862	-0.426

	O1	O2	Cl3	Cl4
O1		1.3829	1.9650	2.7969
O2	1.3829		2.7969	1.9650
Cl3	1.9650	2.7969		3.7885
Cl4	2.7969	1.9650	3.7885

Number	Element	Mulliken
1	O	-0.023
2	O	-0.023
3	Cl	0.023
4	Cl	0.023

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

using model chemistry: PBEPBE/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	0.391	0.391
CHELPG
AIM
ESP

	x	y	z
x	1.908	-1.706	0.000
y	-1.706	11.167	0.000
z	0.000	0.000	3.551

<r²>	171.000
(<r²>)^1/2	13.077