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	hartrees
Energy at 0K	-1065.394451
Energy at 298.15K	-1065.395232
HF Energy	-1065.394451
Nuclear repulsion energy	186.795467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	966	960	40.23
2	A	498	495	17.86
3	A	273	271	4.12
4	A	93	93	0.00
5	B	504	501	99.69
6	B	343	341	29.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.352	0.599	0.910
O2	-0.352	-0.599	0.910
Cl3	-0.352	1.901	-0.428
Cl4	0.352	-1.901	-0.428

	O1	O2	Cl3	Cl4
O1		1.3895	1.9956	2.8360
O2	1.3895		2.8360	1.9956
Cl3	1.9956	2.8360		3.8676
Cl4	2.8360	1.9956	3.8676

Number	Element	Mulliken
1	O	-0.011
2	O	-0.011
3	Cl	0.011
4	Cl	0.011

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

using model chemistry: BLYP/3-21G

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	0.427	0.427
CHELPG
AIM
ESP

	x	y	z
x	1.914	-1.790	0.000
y	-1.790	11.675	0.000
z	0.000	0.000	3.556

<r²>	176.336
(<r²>)^1/2	13.279