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	hartrees
Energy at 0K	-349.517386
Energy at 298.15K	-349.519044
HF Energy	-349.517386
Nuclear repulsion energy	129.011030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1161	1111	7.88
2	A	755	723	60.62
3	A	516	494	8.16
4	A	226	217	0.19
5	B	820	785	122.87
6	B	618	592	40.41

Atom	x (Å)	y (Å)	z (Å)
F1	0.566	1.314	-0.478
O2	0.566	0.269	0.537
O3	-0.566	-0.269	0.537
F4	-0.566	-1.314	-0.478

	F1	O2	O3	F4
F1		1.4570	2.1951	2.8621
O2	1.4570		1.2534	2.1951
O3	2.1951	1.2534		1.4570
F4	2.8621	2.1951	1.4570

Number	Element	Mulliken
1	F	-0.158
2	O	0.158
3	O	0.158
4	F	-0.158

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HSEh1PBE/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	0.755	0.755
CHELPG
AIM
ESP

	x	y	z
x	2.198	0.946	0.000
y	0.946	3.480	0.000
z	0.000	0.000	2.296

<r²>	64.080
(<r²>)^1/2	8.005