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	hartrees
Energy at 0K	-1070.690358
Energy at 298.15K	-1070.691372
HF Energy	-1070.690358
Nuclear repulsion energy	199.497888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1022	994	87.19
2	A	543	528	33.33
3	A	298	290	16.04
4	A	118	115	0.55
5	B	577	561	89.92
6	B	398	387	70.04

Atom	x (Å)	y (Å)	z (Å)
O1	0.321	0.554	0.862
O2	-0.321	-0.554	0.862
Cl3	-0.321	1.782	-0.406
Cl4	0.321	-1.782	-0.406

	O1	O2	Cl3	Cl4
O1		1.2810	1.8777	2.6575
O2	1.2810		2.6575	1.8777
Cl3	1.8777	2.6575		3.6206
Cl4	2.6575	1.8777	3.6206

Number	Element	Mulliken
1	O	-0.044
2	O	-0.044
3	Cl	0.044
4	Cl	0.044

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

using model chemistry: TPSSh/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	0.035	0.035
CHELPG
AIM
ESP

	x	y	z
x	2.663	-1.393	0.000
y	-1.393	10.357	0.000
z	0.000	0.000	4.096

<r²>	157.070
(<r²>)^1/2	12.533