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	hartrees
Energy at 0K	-1065.109867
Energy at 298.15K	-1065.110719
HF Energy	-1065.109867
Nuclear repulsion energy	195.375371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	875	835	23.07
2	A	496	473	31.40
3	A	281	268	5.15
4	A	105	100	0.14
5	B	545	520	114.77
6	B	377	360	33.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.346	0.624	0.871
O2	-0.346	-0.624	0.871
Cl3	-0.346	1.791	-0.410
Cl4	0.346	-1.791	-0.410

	O1	O2	Cl3	Cl4
O1		1.4272	1.8669	2.7343
O2	1.4272		2.7343	1.8669
Cl3	1.8669	2.7343		3.6494
Cl4	2.7343	1.8669	3.6494

Number	Element	Mulliken
1	O	-0.069
2	O	-0.069
3	Cl	0.069
4	Cl	0.069

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

using model chemistry: PBEPBE/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	-0.139	0.139
CHELPG
AIM
ESP

	x	y	z
x	2.549	-1.412	0.000
y	-1.412	10.285	0.000
z	0.000	0.000	3.798

<r²>	160.852
(<r²>)^1/2	12.683