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	hartrees
Energy at 0K	-349.797877
Energy at 298.15K	-349.799477
HF Energy	-349.797877
Nuclear repulsion energy	127.912742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1164	1113	14.28
2	A	710	679	69.19
3	A	491	469	17.49
4	A	229	219	0.39
5	B	772	739	122.98
6	B	594	568	59.82

Atom	x (Å)	y (Å)	z (Å)
F1	0.588	1.324	-0.455
O2	0.588	0.295	0.512
O3	-0.588	-0.295	0.512
F4	-0.588	-1.324	-0.455

	F1	O2	O3	F4
F1		1.4114	2.2224	2.8975
O2	1.4114		1.3160	2.2224
O3	2.2224	1.3160		1.4114
F4	2.8975	2.2224	1.4114

Number	Element	Mulliken
1	F	-0.152
2	O	0.152
3	O	0.152
4	F	-0.152

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: wB97X-D/6-311G**

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	1.007	1.007
CHELPG
AIM
ESP

	x	y	z
x	1.726	1.080	0.000
y	1.080	3.337	0.000
z	0.000	0.000	1.943

<r²>	65.734
(<r²>)^1/2	8.108