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	hartrees
Energy at 0K	-1070.243740
Energy at 298.15K	-1070.244678
HF Energy	-1070.243740
Nuclear repulsion energy	198.125633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1050	1038	84.80
2	A	528	522	20.69
3	A	278	274	13.21
4	A	115	114	0.51
5	B	549	543	79.08
6	B	373	369	85.48

Atom	x (Å)	y (Å)	z (Å)
O1	0.317	0.552	0.864
O2	-0.317	-0.552	0.864
Cl3	-0.317	1.805	-0.407
Cl4	0.317	-1.805	-0.407

	O1	O2	Cl3	Cl4
O1		1.2725	1.8938	2.6769
O2	1.2725		2.6769	1.8938
Cl3	1.8938	2.6769		3.6644
Cl4	2.6769	1.8938	3.6644

Number	Element	Mulliken
1	O	-0.063
2	O	-0.063
3	Cl	0.063
4	Cl	0.063

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.321	0.321
CHELPG
AIM
ESP

	x	y	z
x	5.500	-1.375	0.000
y	-1.375	13.690	0.000
z	0.000	0.000	6.559

<r²>	160.284
(<r²>)^1/2	12.660