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	hartrees
Energy at 0K	-1070.135429
Energy at 298.15K	-1070.136616
HF Energy	-1070.135429
Nuclear repulsion energy	207.698576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	942	898	33.75
2	A	593	565	29.51
3	A	340	324	2.98
4	A	133	127	0.31
5	B	651	621	66.37
6	B	454	433	25.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.326	0.581	0.823
O2	-0.326	-0.581	0.823
Cl3	-0.326	1.684	-0.387
Cl4	0.326	-1.684	-0.387

	O1	O2	Cl3	Cl4
O1		1.3328	1.7626	2.5684
O2	1.3328		2.5684	1.7626
Cl3	1.7626	2.5684		3.4302
Cl4	2.5684	1.7626	3.4302

Number	Element	Mulliken
1	O	-0.172
2	O	-0.172
3	Cl	0.172
4	Cl	0.172

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

using model chemistry: PBE1PBE/6-31G**

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	-0.499	0.499
CHELPG
AIM
ESP

	x	y	z
x	2.840	-1.114	0.000
y	-1.114	8.343	0.000
z	0.000	0.000	3.951

<r²>	144.538
(<r²>)^1/2	12.022