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	hartrees
Energy at 0K	-1070.055749
Energy at 298.15K	-1070.056777
HF Energy	-1070.055749
Nuclear repulsion energy	196.274941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	828	792	38.30
2	A	575	549	33.40
3	A	319	305	2.53
4	A	116	110	0.18
5	B	602	576	80.69
6	B	412	394	14.55

Atom	x (Å)	y (Å)	z (Å)
O1	0.340	0.590	0.866
O2	-0.340	-0.590	0.866
Cl3	-0.340	1.798	-0.407
Cl4	0.340	-1.798	-0.407

	O1	O2	Cl3	Cl4
O1		1.3623	1.8826	2.7066
O2	1.3623		2.7066	1.8826
Cl3	1.8826	2.7066		3.6606
Cl4	2.7066	1.8826	3.6606

Number	Element	Mulliken
1	O	-0.153
2	O	-0.153
3	Cl	0.153
4	Cl	0.153

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	-0.515	0.515
CHELPG
AIM
ESP

	x	y	z
x	2.238	-1.544	0.000
y	-1.544	9.849	0.000
z	0.000	0.000	3.793

<r²>	160.896
(<r²>)^1/2	12.684