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	hartrees
Energy at 0K	-1068.453815
Energy at 298.15K	-1068.455300
HF Energy	-1068.453815
Nuclear repulsion energy	215.614384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1093	990	6.01
2	A	829	750	0.00
3	A	395	358	1.15
4	A	119	108	0.36
5	B	834	755	0.94
6	B	524	475	0.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.336	0.588	0.753
O2	-0.336	-0.588	0.753
Cl3	-0.336	1.629	-0.354
Cl4	0.336	-1.629	-0.354

	O1	O2	Cl3	Cl4
O1		1.3552	1.6621	2.4790
O2	1.3552		2.4790	1.6621
Cl3	1.6621	2.4790		3.3276
Cl4	2.4790	1.6621	3.3276

Number	Element	Mulliken
1	O	-0.188
2	O	-0.188
3	Cl	0.188
4	Cl	0.188

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

using model chemistry: HF/6-31G(2df,p)

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	-0.868	0.868
CHELPG
AIM
ESP

	x	y	z
x	3.589	-0.800	0.000
y	-0.800	7.141	0.000
z	0.000	0.000	4.176

<r²>	136.180
(<r²>)^1/2	11.670