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	hartrees
Energy at 0K	-1070.199234
Energy at 298.15K	-1070.200069
HF Energy	-1070.199234
Nuclear repulsion energy	191.531046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1231	1218	146.97
2	A	525	520	18.31
3	A	269	266	13.03
4	A	98	97	0.02
5	B	508	502	85.09
6	B	337	333	94.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.316	0.530	0.892
O2	-0.316	-0.530	0.892
Cl3	-0.316	1.895	-0.420
Cl4	0.316	-1.895	-0.420

	O1	O2	Cl3	Cl4
O1		1.2350	1.9960	2.7577
O2	1.2350		2.7577	1.9960
Cl3	1.9960	2.7577		3.8423
Cl4	2.7577	1.9960	3.8423

Number	Element	Mulliken
1	O	0.001
2	O	0.001
3	Cl	-0.001
4	Cl	-0.001

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

using model chemistry: PBEPBE/6-311G*

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	0.737	0.737
CHELPG
AIM
ESP

	x	y	z
x	2.604	-1.789	0.000
y	-1.789	13.304	0.000
z	0.000	0.000	4.355

<r²>	172.925
(<r²>)^1/2	13.150