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	hartrees
Energy at 0K	-80.042242
Energy at 298.15K	-80.043801
HF Energy	-80.042242
Nuclear repulsion energy	73.001962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1102	1068	9.18
2	A	734	712	68.56
3	A	475	460	7.13
4	A	222	215	0.47
5	B	787	763	141.44
6	B	568	550	37.75

Atom	x (Å)	y (Å)	z (Å)
F1	0.579	1.364	-0.484
O2	0.579	0.277	0.545
O3	-0.579	-0.277	0.545
F4	-0.579	-1.364	-0.484

	F1	O2	O3	F4
F1		1.4963	2.2564	2.9632
O2	1.4963		1.2834	2.2564
O3	2.2564	1.2834		1.4963
F4	2.9632	2.2564	1.4963

Number	Element	Mulliken
1	F	-0.164
2	O	0.164
3	O	0.164
4	F	-0.164

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3LYP/CEP-121G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.000	0.000	1.017	1.017
CHELPG
AIM
ESP

	x	y	z
x	2.153	1.142	0.000
y	1.142	3.828	0.000
z	0.000	0.000	2.319

<r²>	55.156
(<r²>)^1/2	7.427