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	hartrees
Energy at 0K	-1070.035630
Energy at 298.15K	-1070.036444
HF Energy	-1070.035630
Nuclear repulsion energy	187.054779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	990	976	81.63
2	A	506	499	18.96
3	A	284	280	5.75
4	A	96	94	0.00
5	B	498	492	98.10
6	B	354	349	34.74

Atom	x (Å)	y (Å)	z (Å)
O1	0.332	0.567	0.905
O2	-0.332	-0.567	0.905
Cl3	-0.332	1.930	-0.426
Cl4	0.332	-1.930	-0.426

	O1	O2	Cl3	Cl4
O1		1.3134	2.0173	2.8294
O2	1.3134		2.8294	2.0173
Cl3	2.0173	2.8294		3.9165
Cl4	2.8294	2.0173	3.9165

Number	Element	Mulliken
1	O	-0.040
2	O	-0.040
3	Cl	0.040
4	Cl	0.040

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

using model chemistry: PBEPBE/6-31G

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	0.367	0.367
CHELPG
AIM
ESP

	x	y	z
x	2.187	-1.798	0.000
y	-1.798	12.891	0.000
z	0.000	0.000	3.977

<r²>	178.749
(<r²>)^1/2	13.370