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	hartrees
Energy at 0K	-1065.679423
Energy at 298.15K	-1065.680490
HF Energy	-1065.679423
Nuclear repulsion energy	204.554372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	852	813	5.36
2	A	646	617	16.00
3	A	303	290	0.02
4	A	99	95	0.26
5	B	666	636	49.33
6	B	417	398	2.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.358	0.646	0.833
O2	-0.358	-0.646	0.833
Cl3	-0.358	1.675	-0.392
Cl4	0.358	-1.675	-0.392

	O1	O2	Cl3	Cl4
O1		1.4768	1.7529	2.6237
O2	1.4768		2.6237	1.7529
Cl3	1.7529	2.6237		3.4253
Cl4	2.6237	1.7529	3.4253

Number	Element	Mulliken
1	O	-0.160
2	O	-0.160
3	Cl	0.160
4	Cl	0.160

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

using model chemistry: B1B95/3-21G*

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	-0.851	0.851
CHELPG
AIM
ESP

	x	y	z
x	2.542	-1.038	0.000
y	-1.038	7.484	0.000
z	0.000	0.000	3.495

<r²>	146.124
(<r²>)^1/2	12.088