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	hartrees
Energy at 0K	-1062.657133
Energy at 298.15K	-1062.658091
HF Energy	-1062.657133
Nuclear repulsion energy	200.858957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	901	885	23.19
2	A	517	508	38.25
3	A	305	300	4.19
4	A	108	106	0.23
5	B	582	571	121.48
6	B	403	396	31.99

Atom	x (Å)	y (Å)	z (Å)
O1	0.335	0.621	0.878
O2	-0.335	-0.621	0.878
Cl3	-0.335	1.714	-0.413
Cl4	0.335	-1.714	-0.413

	O1	O2	Cl3	Cl4
O1		1.4111	1.8189	2.6683
O2	1.4111		2.6683	1.8189
Cl3	1.8189	2.6683		3.4933
Cl4	2.6683	1.8189	3.4933

Number	Element	Mulliken
1	O	-0.089
2	O	-0.089
3	Cl	0.089
4	Cl	0.089

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

using model chemistry: LSDA/3-21G*

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	-0.290	0.290
CHELPG
AIM
ESP

	x	y	z
x	2.478	-1.266	0.000
y	-1.266	9.458	0.000
z	0.000	0.000	3.768

<r²>	151.425
(<r²>)^1/2	12.305