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	hartrees
Energy at 0K	-1070.273385
Energy at 298.15K	-1070.274421
HF Energy	-1070.027663
Nuclear repulsion energy	204.452489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	831	831	25.62
2	A	531	531	25.63
3	A	305	305	5.44
4	A	125	125	0.60
5	B	621	621	49.53
6	B	423	423	23.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.333	0.588	0.843
O2	-0.333	-0.588	0.843
Cl3	-0.333	1.705	-0.396
Cl4	0.333	-1.705	-0.396

	O1	O2	Cl3	Cl4
O1		1.3507	1.7964	2.6059
O2	1.3507		2.6059	1.7964
Cl3	1.7964	2.6059		3.4743
Cl4	2.6059	1.7964	3.4743

Number	Element	Mulliken
1	O	-0.268
2	O	-0.268
3	Cl	0.268
4	Cl	0.268

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	-0.437	0.437
CHELPG
AIM
ESP

	x	y	z
x	4.990	-1.109	0.000
y	-1.109	10.526	0.000
z	0.000	0.000	5.936

<r²>	148.554
(<r²>)^1/2	12.188