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	hartrees
Energy at 0K	-1070.726757
Energy at 298.15K	-1070.727634
HF Energy	-1070.726757
Nuclear repulsion energy	196.337777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1097	1081	106.83
2	A	523	516	18.94
3	A	262	259	15.04
4	A	110	108	0.37
5	B	534	527	69.38
6	B	350	345	96.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.316	0.542	0.877
O2	-0.316	-0.542	0.877
Cl3	-0.316	1.826	-0.413
Cl4	0.316	-1.826	-0.413

	O1	O2	Cl3	Cl4
O1		1.2547	1.9265	2.6966
O2	1.2547		2.6966	1.9265
Cl3	1.9265	2.6966		3.7069
Cl4	2.6966	1.9265	3.7069

Number	Element	Mulliken
1	O	0.025
2	O	0.025
3	Cl	-0.025
4	Cl	-0.025

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

using model chemistry: B97D3/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	0.429	0.429
CHELPG
AIM
ESP

	x	y	z
x	3.695	-1.477	0.000
y	-1.477	12.493	0.000
z	0.000	0.000	5.109

<r²>	162.957
(<r²>)^1/2	12.765