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	hartrees
Energy at 0K	-595.169367
Energy at 298.15K
HF Energy	-595.169367
Nuclear repulsion energy	228.798169

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	645	645	44.12	12.72	0.15	0.26
2	A₁	556	556	0.70	17.37	0.40	0.57
3	A₁	183	183	13.81	0.23	0.33	0.49
4	B₁	197	197	14.57	0.00	0.75	0.86
5	B₂	594	594	225.41	0.57	0.75	0.86
6	B₂	283	283	4.12	1.86	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.258
F2	0.000	-1.633
F3	1.948	0.056
F4	-1.948	0.056

	I1	F2	F3	F4
I1		1.8915	1.9584	1.9584
F2	1.8915		2.5780	2.5780
F3	1.9584	2.5780		3.8957
F4	1.9584	2.5780	3.8957

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	84.057		F2	I1	F4	84.057
F3	I1	F4	168.113

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

using model chemistry: TPSSh/cc-pVTZ-PP

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	1.109
2	F	-0.297
3	F	-0.406
4	F	-0.406

	x	y	z	Total
	0.000	0.000	2.137	2.137
CHELPG
AIM
ESP

<r²>	120.736
(<r²>)^1/2	10.988

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

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

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