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	hartrees
Energy at 0K	-349.829144
Energy at 298.15K	-349.830736
HF Energy	-349.829144
Nuclear repulsion energy	126.830835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1213	1171	31.53
2	A	722	697	71.71
3	A	483	466	24.15
4	A	232	224	0.14
5	B	753	727	157.25
6	B	574	554	77.09

Atom	x (Å)	y (Å)	z (Å)
F1	0.586	1.345	-0.452
O2	0.586	0.299	0.508
O3	-0.586	-0.299	0.508
F4	-0.586	-1.345	-0.452

	F1	O2	O3	F4
F1		1.4191	2.2347	2.9330
O2	1.4191		1.3150	2.2347
O3	2.2347	1.3150		1.4191
F4	2.9330	2.2347	1.4191

Number	Element	Mulliken
1	F	-0.215
2	O	0.215
3	O	0.215
4	F	-0.215

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3PW91/aug-cc-pVTZ

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	1.272	1.272
CHELPG
AIM
ESP

	x	y	z
x	2.722	1.139	0.000
y	1.139	4.667	0.000
z	0.000	0.000	2.913

<r²>	67.414
(<r²>)^1/2	8.211