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	hartrees
Energy at 0K	-1070.213840
Energy at 298.15K	-1070.214724
HF Energy	-1070.213840
Nuclear repulsion energy	193.908515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1139	1126	128.88
2	A	529	523	20.99
3	A	275	272	12.50
4	A	104	103	0.14
5	B	523	518	81.01
6	B	352	348	89.16

Atom	x (Å)	y (Å)	z (Å)
O1	0.315	0.541	0.877
O2	-0.315	-0.541	0.877
Cl3	-0.315	1.865	-0.413
Cl4	0.315	-1.865	-0.413

	O1	O2	Cl3	Cl4
O1		1.2527	1.9526	2.7299
O2	1.2527		2.7299	1.9526
Cl3	1.9526	2.7299		3.7826
Cl4	2.7299	1.9526	3.7826

Number	Element	Mulliken
1	O	0.013
2	O	0.013
3	Cl	-0.013
4	Cl	-0.013

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

using model chemistry: PBEPBE/TZVP

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	0.436	0.436
CHELPG
AIM
ESP

	x	y	z
x	2.973	-1.645	0.000
y	-1.645	12.673	0.000
z	0.000	0.000	4.700

<r²>	168.152
(<r²>)^1/2	12.967