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	hartrees
Energy at 0K	-349.701904
Energy at 298.15K	-349.703457
HF Energy	-349.701904
Nuclear repulsion energy	126.162474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1214	1171	29.83
2	A	719	694	59.16
3	A	474	457	16.37
4	A	219	211	0.39
5	B	749	723	119.28
6	B	565	546	54.21

Atom	x (Å)	y (Å)	z (Å)
F1	0.549	1.384	-0.487
O2	0.549	0.276	0.548
O3	-0.549	-0.276	0.548
F4	-0.549	-1.384	-0.487

	F1	O2	O3	F4
F1		1.5162	2.2434	2.9782
O2	1.5162		1.2295	2.2434
O3	2.2434	1.2295		1.5162
F4	2.9782	2.2434	1.5162

Number	Element	Mulliken
1	F	-0.154
2	O	0.154
3	O	0.154
4	F	-0.154

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3PW91/cc-pVDZ

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	1.154	1.154
CHELPG
AIM
ESP

	x	y	z
x	1.663	1.160	0.000
y	1.160	3.502	0.000
z	0.000	0.000	1.887

<r²>	67.531
(<r²>)^1/2	8.218