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	hartrees
Energy at 0K	-349.645822
Energy at 298.15K	-349.647422
HF Energy	-349.645822
Nuclear repulsion energy	127.219434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1193	1146	27.14
2	A	725	696	81.53
3	A	484	465	23.51
4	A	233	223	0.29
5	B	769	738	152.61
6	B	581	558	73.31

Atom	x (Å)	y (Å)	z (Å)
F1	0.550	1.371	-0.479
O2	0.550	0.275	0.539
O3	-0.550	-0.275	0.539
F4	-0.550	-1.371	-0.479

	F1	O2	O3	F4
F1		1.4960	2.2264	2.9542
O2	1.4960		1.2294	2.2264
O3	2.2264	1.2294		1.4960
F4	2.9542	2.2264	1.4960

Number	Element	Mulliken
1	F	-0.159
2	O	0.159
3	O	0.159
4	F	-0.159

All results from a given calculation for FOOF (Perfluoroperoxide)

using model chemistry: HSEh1PBE/TZVP

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	1.213	1.213
CHELPG
AIM
ESP

	x	y	z
x	2.025	1.154	0.000
y	1.154	3.941	0.000
z	0.000	0.000	2.291

<r²>	66.993
(<r²>)^1/2	8.185