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	hartrees
Energy at 0K	-349.685804
Energy at 298.15K	-349.687531
HF Energy	-349.685804
Nuclear repulsion energy	130.973644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1104	1052	0.16
2	A	887	845	44.76
3	A	533	507	0.08
4	A	201	191	0.18
5	B	965	919	86.86
6	B	657	626	14.05

Atom	x (Å)	y (Å)	z (Å)
F1	0.599	1.232	-0.476
O2	0.599	0.274	0.536
O3	-0.599	-0.274	0.536
F4	-0.599	-1.232	-0.476

	F1	O2	O3	F4
F1		1.3934	2.1739	2.7392
O2	1.3934		1.3167	2.1739
O3	2.1739	1.3167		1.3934
F4	2.7392	2.1739	1.3934

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: M06-2X/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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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	0.478	0.478
CHELPG
AIM
ESP

	x	y	z
x	2.144	0.781	0.000
y	0.781	2.998	0.000
z	0.000	0.000	2.213

<r²>	61.658
(<r²>)^1/2	7.852