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	hartrees
Energy at 0K	-1070.475988
Energy at 298.15K	-1070.477135
HF Energy	-1070.475988
Nuclear repulsion energy	207.935603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	916	881	25.76
2	A	566	545	23.30
3	A	331	319	3.22
4	A	130	125	0.31
5	B	642	617	59.79
6	B	449	431	24.99

Atom	x (Å)	y (Å)	z (Å)
O1	0.324	0.582	0.820
O2	-0.324	-0.582	0.820
Cl3	-0.324	1.685	-0.386
Cl4	0.324	-1.685	-0.386

	O1	O2	Cl3	Cl4
O1		1.3329	1.7574	2.5679
O2	1.3329		2.5679	1.7574
Cl3	1.7574	2.5679		3.4312
Cl4	2.5679	1.7574	3.4312

Number	Element	Mulliken
1	O	-0.088
2	O	-0.088
3	Cl	0.088
4	Cl	0.088

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.354	0.354
CHELPG
AIM
ESP

	x	y	z
x	3.727	-1.063	0.000
y	-1.063	9.159	0.000
z	0.000	0.000	4.636

<r²>	144.294
(<r²>)^1/2	12.012