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	hartrees
Energy at 0K	-1070.297428
Energy at 298.15K	-1070.298450
HF Energy	-1070.057226
Nuclear repulsion energy	204.254087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	820	782	26.12
2	A	531	507	33.62
3	A	303	289	4.87
4	A	126	120	0.60
5	B	617	589	51.89
6	B	419	400	23.97

Atom	x (Å)	y (Å)	z (Å)
O1	0.330	0.593	0.835
O2	-0.330	-0.593	0.835
Cl3	-0.330	1.715	-0.393
Cl4	0.330	-1.715	-0.393

	O1	O2	Cl3	Cl4
O1		1.3580	1.7890	2.6140
O2	1.3580		2.6140	1.7890
Cl3	1.7890	2.6140		3.4922
Cl4	2.6140	1.7890	3.4922

Number	Element	Mulliken
1	O	-0.079
2	O	-0.079
3	Cl	0.079
4	Cl	0.079

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

using model chemistry: B2PLYP/TZVP

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	-0.724	0.724
CHELPG
AIM
ESP

	x	y	z
x	2.956	-1.197	0.000
y	-1.197	8.721	0.000
z	0.000	0.000	4.311

<r²>	149.230
(<r²>)^1/2	12.216