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	hartrees
Energy at 0K	-349.697598
Energy at 298.15K	-349.699247
HF Energy	-349.697598
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1140	1081	5.25
2	A	790	750	62.19
3	A	510	484	3.46
4	A	220	209	0.39
5	B	855	811	124.31
6	B	611	580	25.85

Atom	x (Å)	y (Å)	z (Å)
F1	0.593	1.312	-0.461
O2	0.593	0.291	0.519
O3	-0.593	-0.291	0.519
F4	-0.593	-1.312	-0.461

	F1	O2	O3	F4
F1		1.4148	2.2215	2.8789
O2	1.4148		1.3211	2.2215
O3	2.2215	1.3211		1.4148
F4	2.8789	2.2215	1.4148

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: wB97X-D/6-31G*

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	0.719	0.719
CHELPG
AIM
ESP

	x	y	z
x	1.920	0.975	0.000
y	0.975	3.199	0.000
z	0.000	0.000	2.017

<r²>	64.702
(<r²>)^1/2	8.044