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	hartrees
Energy at 0K	-1070.171881
Energy at 298.15K	-1070.172928
HF Energy	-1069.950646
Nuclear repulsion energy	205.131347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	837	837	21.38
2	A	547	547	29.60
3	A	309	309	4.12
4	A	127	127	0.42
5	B	626	626	52.46
6	B	427	427	21.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.335	0.596	0.833
O2	-0.335	-0.596	0.833
Cl3	-0.335	1.700	-0.392
Cl4	0.335	-1.700	-0.392

	O1	O2	Cl3	Cl4
O1		1.3672	1.7794	2.6015
O2	1.3672		2.6015	1.7794
Cl3	1.7794	2.6015		3.4645
Cl4	2.6015	1.7794	3.4645

Number	Element	Mulliken
1	O	-0.174
2	O	-0.174
3	Cl	0.174
4	Cl	0.174

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

using model chemistry: B2PLYP/6-31G**

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	-0.618	0.618
CHELPG
AIM
ESP

	x	y	z
x	2.858	-1.114	0.000
y	-1.114	8.248	0.000
z	0.000	0.000	3.990

<r²>	147.324
(<r²>)^1/2	12.138