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	hartrees
Energy at 0K	-349.977097
Energy at 298.15K	-349.978638
HF Energy	-349.977097
Nuclear repulsion energy	125.916360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1186	1142	32.30
2	A	707	681	71.29
3	A	471	453	23.75
4	A	225	216	0.25
5	B	739	711	148.36
6	B	560	539	72.62

Atom	x (Å)	y (Å)	z (Å)
F1	0.587	1.348	-0.457
O2	0.587	0.303	0.514
O3	-0.587	-0.303	0.514
F4	-0.587	-1.348	-0.457

	F1	O2	O3	F4
F1		1.4261	2.2466	2.9404
O2	1.4261		1.3217	2.2466
O3	2.2466	1.3217		1.4261
F4	2.9404	2.2466	1.4261

Number	Element	Mulliken
1	F	-0.161
2	O	0.161
3	O	0.161
4	F	-0.161

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: B3LYP/Def2TZVPP

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	1.309	1.309
CHELPG
AIM
ESP

	x	y	z
x	2.209	1.199	0.000
y	1.199	4.240	0.000
z	0.000	0.000	2.473

<r²>	68.224
(<r²>)^1/2	8.260