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	hartrees
Energy at 0K	-83.799690
Energy at 298.15K
HF Energy	-83.799690
Nuclear repulsion energy	64.789238

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	562	562	13.80	25.06	0.19	0.32
2	A₁	518	518	1.35	32.16	0.50	0.66
3	A₁	179	179	25.47	0.25	0.23	0.37
4	B₁	182	182	29.85	0.04	0.75	0.86
5	B₂	578	578	149.27	0.74	0.75	0.86
6	B₂	265	265	5.75	4.87	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.282
F2	0.000	-1.697
F3	2.009	0.019
F4	-2.009	0.019

	I1	F2	F3	F4
I1		1.9785	2.0258	2.0258
F2	1.9785		2.6419	2.6419
F3	2.0258	2.6419		4.0174
F4	2.0258	2.6419	4.0174

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	82.557		F2	I1	F4	82.557
F3	I1	F4	165.115

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

using model chemistry: wB97X-D/CEP-31G

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	1.371
2	F	-0.381
3	F	-0.495
4	F	-0.495

	x	y	z	Total
	0.000	0.000	3.376	3.376
CHELPG
AIM
ESP

<r²>	101.215
(<r²>)^1/2	10.061

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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