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	hartrees
Energy at 0K	-1070.773964
Energy at 298.15K	-1070.775006
HF Energy	-1070.773964
Nuclear repulsion energy	205.713805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	856	827	24.40
2	A	518	500	26.14
3	A	312	301	4.80
4	A	123	119	0.53
5	B	618	597	63.80
6	B	428	413	29.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.324	0.591	0.832
O2	-0.324	-0.591	0.832
Cl3	-0.324	1.702	-0.392
Cl4	0.324	-1.702	-0.392

	O1	O2	Cl3	Cl4
O1		1.3468	1.7757	2.5990
O2	1.3468		2.5990	1.7757
Cl3	1.7757	2.5990		3.4658
Cl4	2.5990	1.7757	3.4658

Number	Element	Mulliken
1	O	-0.150
2	O	-0.150
3	Cl	0.150
4	Cl	0.150

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-0.315	0.315
CHELPG
AIM
ESP

	x	y	z
x	5.188	-1.078	0.000
y	-1.078	10.975	0.000
z	0.000	0.000	6.049

<r²>	147.333
(<r²>)^1/2	12.138