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	hartrees
Energy at 0K	-1067.765025
Energy at 298.15K	-1067.766090
HF Energy	-1067.765025
Nuclear repulsion energy	205.496633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1038	1028	67.60
2	A	539	534	25.57
3	A	309	306	12.47
4	A	120	119	0.67
5	B	595	590	88.43
6	B	419	415	73.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.310	0.557	0.859
O2	-0.310	-0.557	0.859
Cl3	-0.310	1.705	-0.404
Cl4	0.310	-1.705	-0.404

	O1	O2	Cl3	Cl4
O1		1.2756	1.8156	2.5911
O2	1.2756		2.5911	1.8156
Cl3	1.8156	2.5911		3.4664
Cl4	2.5911	1.8156	3.4664

Number	Element	Mulliken
1	O	-0.144
2	O	-0.144
3	Cl	0.144
4	Cl	0.144

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

using model chemistry: LSDA/aug-cc-pVTZ

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	0.016	0.016
CHELPG
AIM
ESP

	x	y	z
x	5.380	-1.204	0.000
y	-1.204	12.330	0.000
z	0.000	0.000	6.363

<r²>	147.957
(<r²>)^1/2	12.164