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	hartrees
Energy at 0K	-1070.667977
Energy at 298.15K	-1070.669183
HF Energy	-1070.667977
Nuclear repulsion energy	207.573788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	927	889	31.91
2	A	595	570	22.12
3	A	345	330	2.02
4	A	130	125	0.35
5	B	658	630	57.30
6	B	455	436	20.52

Atom	x (Å)	y (Å)	z (Å)
O1	0.325	0.578	0.828
O2	-0.325	-0.578	0.828
Cl3	-0.325	1.683	-0.390
Cl4	0.325	-1.683	-0.390

	O1	O2	Cl3	Cl4
O1		1.3267	1.7681	2.5686
O2	1.3267		2.5686	1.7681
Cl3	1.7681	2.5686		3.4290
Cl4	2.5686	1.7681	3.4290

Number	Element	Mulliken
1	O	-0.271
2	O	-0.271
3	Cl	0.271
4	Cl	0.271

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

using model chemistry: mPW1PW91/aug-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	-0.387	0.387
CHELPG
AIM
ESP

	x	y	z
x	4.917	-1.071	0.000
y	-1.071	10.280	0.000
z	0.000	0.000	5.783

<r²>	144.805
(<r²>)^1/2	12.033