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	hartrees
Energy at 0K	-1070.730890
Energy at 298.15K	-1070.731775
HF Energy	-1070.730890
Nuclear repulsion energy	196.919831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1076	1060	98.08
2	A	522	514	17.90
3	A	264	260	14.10
4	A	111	109	0.45
5	B	537	529	67.07
6	B	354	349	92.92

Atom	x (Å)	y (Å)	z (Å)
O1	0.316	0.544	0.875
O2	-0.316	-0.544	0.875
Cl3	-0.316	1.818	-0.412
Cl4	0.316	-1.818	-0.412

	O1	O2	Cl3	Cl4
O1		1.2584	1.9173	2.6902
O2	1.2584		2.6902	1.9173
Cl3	1.9173	2.6902		3.6912
Cl4	2.6902	1.9173	3.6912

Number	Element	Mulliken
1	O	-0.053
2	O	-0.053
3	Cl	0.053
4	Cl	0.053

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

using model chemistry: B97D3/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	0.417	0.417
CHELPG
AIM
ESP

	x	y	z
x	5.492	-1.406	0.000
y	-1.406	13.921	0.000
z	0.000	0.000	6.603

<r²>	162.116
(<r²>)^1/2	12.732