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	hartrees
Energy at 0K	-61.599220
Energy at 298.15K	-61.600294
HF Energy	-61.599220
Nuclear repulsion energy	63.026789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	876	846	27.21
2	A	566	546	28.70
3	A	321	310	1.59
4	A	125	121	0.32
5	B	630	609	68.28
6	B	427	413	21.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.332	0.599	0.835
O2	-0.332	-0.599	0.835
Cl3	-0.332	1.723	-0.393
Cl4	0.332	-1.723	-0.393

	O1	O2	Cl3	Cl4
O1		1.3698	1.7920	2.6266
O2	1.3698		2.6266	1.7920
Cl3	1.7920	2.6266		3.5087
Cl4	2.6266	1.7920	3.5087

Number	Element	Mulliken
1	O	-0.095
2	O	-0.095
3	Cl	0.095
4	Cl	0.095

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

using model chemistry: B3LYP/CEP-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	-0.617	0.617
CHELPG
AIM
ESP

	x	y	z
x	2.634	-1.277	0.000
y	-1.277	8.819	0.000
z	0.000	0.000	4.006

<r²>	80.030
(<r²>)^1/2	8.946