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	hartrees
Energy at 0K	-1070.539012
Energy at 298.15K	-1070.540256
HF Energy	-1070.539012
Nuclear repulsion energy	208.529920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	916	873	26.54
2	A	638	607	20.38
3	A	351	335	0.24
4	A	128	122	0.32
5	B	683	650	45.22
6	B	464	442	8.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.314	0.605	0.682
O2	-0.314	-0.605	0.682
Cl3	-0.314	1.643	-0.321
Cl4	0.314	-1.643	-0.321

	O1	O2	Cl3	Cl4
O1		1.3636	1.5742	2.4625
O2	1.3636		2.4625	1.5742
Cl3	1.5742	2.4625		3.3461
Cl4	2.4625	1.5742	3.3461

Number	Element	Mulliken
1	O	-0.117
2	O	-0.117
3	Cl	0.117
4	Cl	0.117

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.702	0.702
CHELPG
AIM
ESP

	x	y	z
x	2.645	-1.125	0.000
y	-1.125	8.044	0.000
z	0.000	0.000	3.813

<r²>	143.634
(<r²>)^1/2	11.985