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	hartrees
Energy at 0K	-346.372742
Energy at 298.15K	-346.374320
HF Energy	-346.372742
Nuclear repulsion energy	125.744839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1205	1088	5.84
2	A	1054	952	1.87
3	A	438	395	0.79
4	A	137	124	0.33
5	B	1190	1074	14.77
6	B	577	520	5.84

Atom	x (Å)	y (Å)	z (Å)
F1	0.679	1.233	-0.486
O2	0.679	0.241	0.547
O3	-0.679	-0.241	0.547
F4	-0.679	-1.233	-0.486

	F1	O2	O3	F4
F1		1.4322	2.2546	2.8146
O2	1.4322		1.4404	2.2546
O3	2.2546	1.4404		1.4322
F4	2.8146	2.2546	1.4322

Number	Element	Mulliken
1	F	-0.090
2	O	0.090
3	O	0.090
4	F	-0.090

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HF/3-21G*

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	0.372	0.372
CHELPG
AIM
ESP

	x	y	z
x	1.745	1.098	0.000
y	1.098	2.556	0.000
z	0.000	0.000	1.672

<r²>	65.280
(<r²>)^1/2	8.080