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	hartrees
Energy at 0K	-597.043876
Energy at 298.15K
HF Energy	-597.043876
Nuclear repulsion energy	231.709845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	668	668	51.58	12.23	0.15	0.25
2	A₁	566	566	0.61	17.51	0.39	0.56
3	A₁	197	197	15.60	0.23	0.40	0.57
4	B₁	200	200	15.67	0.02	0.75	0.86
5	B₂	591	591	260.74	0.62	0.75	0.86
6	B₂	306	306	5.00	1.82	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.257
F2	0.000	-1.606
F3	1.926	0.045
F4	-1.926	0.045

	I1	F2	F3	F4
I1		1.8628	1.9380	1.9380
F2	1.8628		2.5370	2.5370
F3	1.9380	2.5370		3.8527
F4	1.9380	2.5370	3.8527

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	83.725		F2	I1	F4	83.725
F3	I1	F4	167.450

All results from a given calculation for IF₃ (iodone trifluoride)

using model chemistry: HSEh1PBE/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	I	1.099
2	F	-0.292
3	F	-0.403
4	F	-0.403

	x	y	z	Total
	0.000	0.000	2.211	2.211
CHELPG
AIM
ESP

<r²>	118.485
(<r²>)^1/2	10.885

All results from a given calculation for IF3 (iodone trifluoride)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for IF₃ (iodone trifluoride)