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	hartrees
Energy at 0K	-1070.718398
Energy at 298.15K	-1070.719377
HF Energy	-1070.718398
Nuclear repulsion energy	200.569749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	974	941	76.84
2	A	533	515	34.17
3	A	285	276	16.09
4	A	125	120	0.98
5	B	575	556	80.20
6	B	392	378	72.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.323	0.561	0.852
O2	-0.323	-0.561	0.852
Cl3	-0.323	1.770	-0.401
Cl4	0.323	-1.770	-0.401

	O1	O2	Cl3	Cl4
O1		1.2946	1.8569	2.6462
O2	1.2946		2.6462	1.8569
Cl3	1.8569	2.6462		3.5982
Cl4	2.6462	1.8569	3.5982

Number	Element	Mulliken
1	O	-0.098
2	O	-0.098
3	Cl	0.098
4	Cl	0.098

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.247	0.247
CHELPG
AIM
ESP

	x	y	z
x	2.607	-1.512	0.000
y	-1.512	10.410	0.000
z	0.000	0.000	4.111

<r²>	156.020
(<r²>)^1/2	12.491