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	hartrees
Energy at 0K	-349.696083
Energy at 298.15K	-349.697702
HF Energy	-349.696083
Nuclear repulsion energy	128.032390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1167	1122	11.97
2	A	739	710	59.23
3	A	501	482	10.68
4	A	224	215	0.19
5	B	794	763	125.25
6	B	600	577	45.19

Atom	x (Å)	y (Å)	z (Å)
F1	0.561	1.337	-0.480
O2	0.561	0.273	0.540
O3	-0.561	-0.273	0.540
F4	-0.561	-1.337	-0.480

	F1	O2	O3	F4
F1		1.4747	2.2121	2.9000
O2	1.4747		1.2483	2.2121
O3	2.2121	1.2483		1.4747
F4	2.9000	2.2121	1.4747

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: 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	0.833	0.833
CHELPG
AIM
ESP

	x	y	z
x	2.223	0.996	0.000
y	0.996	3.625	0.000
z	0.000	0.000	2.325

<r²>	65.120
(<r²>)^1/2	8.070