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	hartrees
Energy at 0K	-785.579316
Energy at 298.15K	-785.582348
HF Energy	-785.579316
Nuclear repulsion energy	292.952819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1058	1018	63.93
2	A₁	702	676	211.94
3	A₁	532	512	1.78
4	E	1311	1262	260.35
4	E	1311	1262	260.30
5	E	579	558	27.30
5	E	579	558	27.30
6	E	393	378	0.61
6	E	393	378	0.61

Atom	x (Å)	y (Å)	z (Å)
F1	0.000	0.000	-1.507
Cl2	0.000	0.000	0.156
O3	0.000	1.398	0.455
O4	-1.211	-0.699	0.455
O5	1.211	-0.699	0.455

	F1	Cl2	O3	O4	O5
F1		1.6622	2.4084	2.4084	2.4084
Cl2	1.6622		1.4294	1.4294	1.4294
O3	2.4084	1.4294		2.4210	2.4210
O4	2.4084	1.4294	2.4210		2.4210
O5	2.4084	1.4294	2.4210	2.4210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	Cl2	O3	102.079	F1	Cl2	O4	102.079
F1	Cl2	O5	102.079	O3	Cl2	O4	115.742
O3	Cl2	O5	115.742	O4	Cl2	O5	115.742

All results from a given calculation for ClFO₃ (Perchloryl fluoride)

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
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Number	Element	Mulliken
1	F	-0.178
2	Cl	1.008
3	O	-0.277
4	O	-0.277
5	O	-0.277

	x	y	z	Total
	0.000	0.000	0.124	0.124
CHELPG
AIM
ESP

<r²>	92.079
(<r²>)^1/2	9.596

All results from a given calculation for ClFO3 (Perchloryl fluoride)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for ClFO₃ (Perchloryl fluoride)