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	hartrees
Energy at 0K	-344.963126
Energy at 298.15K	-344.964579
HF Energy	-344.963126
Nuclear repulsion energy	125.247094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1228	1096	5.60
2	A	1028	917	2.00
3	A	431	385	0.67
4	A	162	144	0.01
5	B	1236	1103	23.89
6	B	551	492	3.10

Atom	x (Å)	y (Å)	z (Å)
F1	0.675	1.280	-0.466
O2	0.675	0.261	0.525
O3	-0.675	-0.261	0.525
F4	-0.675	-1.280	-0.466

	F1	O2	O3	F4
F1		1.4221	2.2766	2.8954
O2	1.4221		1.4481	2.2766
O3	2.2766	1.4481		1.4221
F4	2.8954	2.2766	1.4221

Number	Element	Mulliken
1	F	-0.011
2	O	0.011
3	O	0.011
4	F	-0.011

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3LYP/STO-3G

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	-0.207	0.207
CHELPG
AIM
ESP

	x	y	z
x	1.089	0.833	0.000
y	0.833	1.692	0.000
z	0.000	0.000	0.877

<r²>	65.009
(<r²>)^1/2	8.063