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	hartrees
Energy at 0K	-344.722887
Energy at 298.15K	-344.724393
HF Energy	-344.722887
Nuclear repulsion energy	126.538476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1259	1111	6.03
2	A	1069	944	1.92
3	A	449	397	0.76
4	A	167	147	0.02
5	B	1267	1119	23.61
6	B	573	506	3.58

Atom	x (Å)	y (Å)	z (Å)
F1	0.667	1.268	-0.462
O2	0.667	0.258	0.520
O3	-0.667	-0.258	0.520
F4	-0.667	-1.268	-0.462

	F1	O2	O3	F4
F1		1.4092	2.2526	2.8655
O2	1.4092		1.4304	2.2526
O3	2.2526	1.4304		1.4092
F4	2.8655	2.2526	1.4092

Number	Element	Mulliken
1	F	-0.013
2	O	0.013
3	O	0.013
4	F	-0.013

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HSEh1PBE/STO-3G

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	-0.206	0.206
CHELPG
AIM
ESP

	x	y	z
x	1.040	0.791	0.000
y	0.791	1.627	0.000
z	0.000	0.000	0.855

<r²>	63.921
(<r²>)^1/2	7.995