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	hartrees
Energy at 0K	-349.865113
Energy at 298.15K	-349.866714
HF Energy	-349.865113
Nuclear repulsion energy	127.544973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1167	1116	20.23
2	A	720	689	82.98
3	A	485	464	21.07
4	A	233	223	0.30
5	B	776	743	152.09
6	B	584	559	65.49

Atom	x (Å)	y (Å)	z (Å)
F1	0.555	1.360	-0.478
O2	0.555	0.273	0.538
O3	-0.555	-0.273	0.538
F4	-0.555	-1.360	-0.478

	F1	O2	O3	F4
F1		1.4873	2.2199	2.9373
O2	1.4873		1.2365	2.2199
O3	2.2199	1.2365		1.4873
F4	2.9373	2.2199	1.4873

Number	Element	Mulliken
1	F	-0.155
2	O	0.155
3	O	0.155
4	F	-0.155

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B1B95/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	1.161	1.161
CHELPG
AIM
ESP

	x	y	z
x	2.023	1.129	0.000
y	1.129	3.858	0.000
z	0.000	0.000	2.277

<r²>	66.499
(<r²>)^1/2	8.155