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	hartrees
Energy at 0K	-1070.710244
Energy at 298.15K	-1070.711283
HF Energy	-1070.710244
Nuclear repulsion energy	202.293823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	948	917	54.84
2	A	538	520	27.12
3	A	304	294	10.17
4	A	123	119	0.62
5	B	594	575	77.94
6	B	412	398	53.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.324	0.567	0.851
O2	-0.324	-0.567	0.851
Cl3	-0.324	1.743	-0.401
Cl4	0.324	-1.743	-0.401

	O1	O2	Cl3	Cl4
O1		1.3059	1.8351	2.6272
O2	1.3059		2.6272	1.8351
Cl3	1.8351	2.6272		3.5451
Cl4	2.6272	1.8351	3.5451

Number	Element	Mulliken
1	O	-0.185
2	O	-0.185
3	Cl	0.185
4	Cl	0.185

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

using model chemistry: TPSSh/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	-0.057	0.057
CHELPG
AIM
ESP

	x	y	z
x	5.057	-1.261	0.000
y	-1.261	11.831	0.000
z	0.000	0.000	6.073

<r²>	152.514
(<r²>)^1/2	12.350