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	hartrees
Energy at 0K	-1068.434284
Energy at 298.15K	-1068.435748
HF Energy	-1068.434284
Nuclear repulsion energy	213.864848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1082	978	8.72
2	A	831	751	0.08
3	A	390	353	1.40
4	A	116	105	0.51
5	B	832	752	1.79
6	B	514	465	0.78

Atom	x (Å)	y (Å)	z (Å)
O1	0.342	0.589	0.752
O2	-0.342	-0.589	0.752
Cl3	-0.342	1.647	-0.354
Cl4	0.342	-1.647	-0.354

	O1	O2	Cl3	Cl4
O1		1.3624	1.6762	2.4951
O2	1.3624		2.4951	1.6762
Cl3	1.6762	2.4951		3.3650
Cl4	2.4951	1.6762	3.3650

Number	Element	Mulliken
1	O	-0.163
2	O	-0.163
3	Cl	0.163
4	Cl	0.163

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

using model chemistry: HF/6-31+G**

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	-1.035	1.035
CHELPG
AIM
ESP

	x	y	z
x	3.610	-0.900	0.000
y	-0.900	7.273	0.000
z	0.000	0.000	4.246

<r²>	138.633
(<r²>)^1/2	11.774