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	hartrees
Energy at 0K	-783.045111
Energy at 298.15K	-783.048397
HF Energy	-783.045111
Nuclear repulsion energy	297.198590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1124	1010	97.86
2	A₁	885	795	223.32
3	A₁	612	550	16.23
4	E	1370	1231	323.33
4	E	1370	1231	323.33
5	E	636	571	50.49
5	E	636	571	50.49
6	E	434	390	0.53
6	E	434	390	0.53

Atom	x (Å)	y (Å)	z (Å)
F1	0.000	0.000	-1.443
Cl2	0.000	0.000	0.137
O3	0.000	1.368	0.444
O4	-1.184	-0.684	0.444
O5	1.184	-0.684	0.444

	F1	Cl2	O3	O4	O5
F1		1.5793	2.3307	2.3307	2.3307
Cl2	1.5793		1.4020	1.4020	1.4020
O3	2.3307	1.4020		2.3690	2.3690
O4	2.3307	1.4020	2.3690		2.3690
O5	2.3307	1.4020	2.3690	2.3690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	Cl2	O3	102.685	F1	Cl2	O4	102.685
F1	Cl2	O5	102.685	O3	Cl2	O4	115.320
O3	Cl2	O5	115.320	O4	Cl2	O5	115.320

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

using model chemistry: HF/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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	x	y	z	Total
	0.000	0.000	-0.498	0.498
CHELPG	0.000	0.000	-0.511	0.511
AIM	0.000	0.000	0.227	0.227
ESP	0.001	0.002	-0.508	0.508

Number	Element	Mulliken
1	F	-0.355
2	Cl	1.947
3	O	-0.531
4	O	-0.531
5	O	-0.531

	x	y	z
x	3.344	0.000	0.000
y	0.000	3.341	0.003
z	0.000	0.003	3.058

<r²>	90.292
(<r²>)^1/2	9.502

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

using model chemistry: HF/6-31G*

States and conformations

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