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	hartrees
Energy at 0K	-349.962431
Energy at 298.15K	-349.963954
HF Energy	-349.962431
Nuclear repulsion energy	125.215621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1176	1135	36.42
2	A	703	679	74.34
3	A	462	446	23.45
4	A	222	214	0.36
5	B	733	707	145.65
6	B	551	532	70.30

Atom	x (Å)	y (Å)	z (Å)
F1	0.548	1.406	-0.488
O2	0.548	0.279	0.549
O3	-0.548	-0.279	0.549
F4	-0.548	-1.406	-0.488

	F1	O2	O3	F4
F1		1.5313	2.2614	3.0169
O2	1.5313		1.2293	2.2614
O3	2.2614	1.2293		1.5313
F4	3.0169	2.2614	1.5313

Number	Element	Mulliken
1	F	-0.170
2	O	0.170
3	O	0.170
4	F	-0.170

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3LYP/TZVP

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	1.359	1.359
CHELPG
AIM
ESP

	x	y	z
x	2.074	1.247	0.000
y	1.247	4.240	0.000
z	0.000	0.000	2.375

<r²>	69.120
(<r²>)^1/2	8.314