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	hartrees
Energy at 0K	-349.820138
Energy at 298.15K	-349.821738
HF Energy	-349.820138
Nuclear repulsion energy	126.992987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1197	1151	24.79
2	A	724	696	71.46
3	A	486	467	20.73
4	A	231	223	0.24
5	B	763	734	150.03
6	B	580	557	67.71

Atom	x (Å)	y (Å)	z (Å)
F1	0.549	1.374	-0.481
O2	0.549	0.276	0.542
O3	-0.549	-0.276	0.542
F4	-0.549	-1.374	-0.481

	F1	O2	O3	F4
F1		1.5009	2.2300	2.9587
O2	1.5009		1.2286	2.2300
O3	2.2300	1.2286		1.5009
F4	2.9587	2.2300	1.5009

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/cc-pVTZ

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	1.180	1.180
CHELPG
AIM
ESP

	x	y	z
x	2.025	1.139	0.000
y	1.139	3.842	0.000
z	0.000	0.000	2.238

<r²>	66.931
(<r²>)^1/2	8.181