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	hartrees
Energy at 0K	-1070.697981
Energy at 298.15K	-1070.699150
HF Energy	-1070.697981
Nuclear repulsion energy	206.765554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	910	868	36.55
2	A	584	557	32.50
3	A	335	320	2.53
4	A	132	126	0.39
5	B	647	617	64.47
6	B	446	426	24.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.323	0.581	0.821
O2	-0.323	-0.581	0.821
Cl3	-0.323	1.701	-0.387
Cl4	0.323	-1.701	-0.387

	O1	O2	Cl3	Cl4
O1		1.3300	1.7687	2.5821
O2	1.3300		2.5821	1.7687
Cl3	1.7687	2.5821		3.4619
Cl4	2.5821	1.7687	3.4619

Number	Element	Mulliken
1	O	-0.070
2	O	-0.070
3	Cl	0.070
4	Cl	0.070

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

using model chemistry: mPW1PW91/TZVP

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	-0.619	0.619
CHELPG
AIM
ESP

	x	y	z
x	2.925	-1.194	0.000
y	-1.194	8.723	0.000
z	0.000	0.000	4.222

<r²>	146.465
(<r²>)^1/2	12.102