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	hartrees
Energy at 0K	-1070.590004
Energy at 298.15K	-1070.591175
HF Energy	-1070.590004
Nuclear repulsion energy	207.465229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	934	886	32.47
2	A	593	562	28.97
3	A	339	321	2.70
4	A	132	125	0.30
5	B	650	617	65.29
6	B	452	429	24.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.327	0.582	0.822
O2	-0.327	-0.582	0.822
Cl3	-0.327	1.687	-0.387
Cl4	0.327	-1.687	-0.387

	O1	O2	Cl3	Cl4
O1		1.3356	1.7631	2.5713
O2	1.3356		2.5713	1.7631
Cl3	1.7631	2.5713		3.4374
Cl4	2.5713	1.7631	3.4374

Number	Element	Mulliken
1	O	-0.174
2	O	-0.174
3	Cl	0.174
4	Cl	0.174

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

using model chemistry: mPW1PW91/6-31G*

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	-0.527	0.527
CHELPG
AIM
ESP

	x	y	z
x	2.842	-1.118	0.000
y	-1.118	8.345	0.000
z	0.000	0.000	3.944

<r²>	144.873
(<r²>)^1/2	12.036