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	hartrees
Energy at 0K	-348.225030
Energy at 298.15K	-348.226710
HF Energy	-348.225030
Nuclear repulsion energy	127.709820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1078	970	23.96
2	A	1025	922	2.89
3	A	480	432	0.64
4	A	186	168	0.86
5	B	1055	949	56.42
6	B	624	562	9.93

Atom	x (Å)	y (Å)	z (Å)
F1	0.631	1.268	-0.474
O2	0.631	0.270	0.533
O3	-0.631	-0.270	0.533
F4	-0.631	-1.268	-0.474

	F1	O2	O3	F4
F1		1.4179	2.2301	2.8329
O2	1.4179		1.3730	2.2301
O3	2.2301	1.3730		1.4179
F4	2.8329	2.2301	1.4179

Number	Element	Mulliken
1	F	-0.137
2	O	0.137
3	O	0.137
4	F	-0.137

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HF/LANL2DZ

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	0.622	0.622
CHELPG
AIM
ESP

	x	y	z
x	1.753	1.071	0.000
y	1.071	3.083	0.000
z	0.000	0.000	1.993

<r²>	65.252
(<r²>)^1/2	8.078