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	hartrees
Energy at 0K	-1070.105657
Energy at 298.15K	-1070.106670
HF Energy	-1070.105657
Nuclear repulsion energy	195.836182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	829	793	40.40
2	A	567	543	33.87
3	A	317	303	2.92
4	A	115	110	0.19
5	B	595	569	82.37
6	B	409	391	16.12

Atom	x (Å)	y (Å)	z (Å)
O1	0.339	0.589	0.869
O2	-0.339	-0.589	0.869
Cl3	-0.339	1.804	-0.409
Cl4	0.339	-1.804	-0.409

	O1	O2	Cl3	Cl4
O1		1.3596	1.8890	2.7123
O2	1.3596		2.7123	1.8890
Cl3	1.8890	2.7123		3.6709
Cl4	2.7123	1.8890	3.6709

Number	Element	Mulliken
1	O	-0.148
2	O	-0.148
3	Cl	0.148
4	Cl	0.148

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

using model chemistry: HSEh1PBE/6-31G

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	-0.489	0.489
CHELPG
AIM
ESP

	x	y	z
x	2.234	-1.563	0.000
y	-1.563	10.006	0.000
z	0.000	0.000	3.814

<r²>	161.624
(<r²>)^1/2	12.713