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	hartrees
Energy at 0K	-1064.886446
Energy at 298.15K	-1064.887322
HF Energy	-1064.886446
Nuclear repulsion energy	189.510498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	983	974	42.30
2	A	522	517	21.80
3	A	289	287	4.13
4	A	100	99	0.00
5	B	531	526	111.87
6	B	362	358	28.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.347	0.598	0.908
O2	-0.347	-0.598	0.908
Cl3	-0.347	1.863	-0.427
Cl4	0.347	-1.863	-0.427

	O1	O2	Cl3	Cl4
O1		1.3821	1.9655	2.7994
O2	1.3821		2.7994	1.9655
Cl3	1.9655	2.7994		3.7895
Cl4	2.7994	1.9655	3.7895

Number	Element	Mulliken
1	O	-0.022
2	O	-0.022
3	Cl	0.022
4	Cl	0.022

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

using model chemistry: PBEPBEultrafine/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	0.394	0.394
CHELPG
AIM
ESP

	x	y	z
x	1.900	-1.699	0.000
y	-1.699	11.186	0.000
z	0.000	0.000	3.561

<r²>	171.129
(<r²>)^1/2	13.082