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	hartrees
Energy at 0K	-349.667933
Energy at 298.15K	-349.662929
HF Energy	-349.803787
Nuclear repulsion energy	126.190274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1123	1079	11.00
2	A	732	703	58.77
3	A	481	462	7.10
4	A	212	203	0.32
5	B	789	757	123.09
6	B	576	553	33.15

Atom	x (Å)	y (Å)	z (Å)
F1	0.570	1.357	-0.486
O2	0.570	0.275	0.547
O3	-0.570	-0.275	0.547
F4	-0.570	-1.357	-0.486

	F1	O2	O3	F4
F1		1.4960	2.2435	2.9447
O2	1.4960		1.2662	2.2435
O3	2.2435	1.2662		1.4960
F4	2.9447	2.2435	1.4960

Number	Element	Mulliken
1	F	-0.156
2	O	0.156
3	O	0.156
4	F	-0.156

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: G3B3

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	0.856	0.856
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	66.759
(<r²>)^1/2	8.171