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	hartrees
Energy at 0K	-7188.533159
Energy at 298.15K
HF Energy	-7188.533159
Nuclear repulsion energy	435.133335

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	640	8.72	12.61	0.23	0.37
2	A₁	573	549	0.01	21.80	0.39	0.56
3	A₁	225	215	29.68	0.09	0.42	0.59
4	B₁	170	163	19.84	0.00	0.75	0.86
5	B₂	631	605	90.60	2.01	0.75	0.86
6	B₂	296	284	9.21	3.13	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.303
F2	0.000	-1.617
F3	1.921	-0.084
F4	-1.921	-0.084

	I1	F2	F3	F4
I1		1.9200	1.9596	1.9596
F2	1.9200		2.4573	2.4573
F3	1.9596	2.4573		3.8418
F4	1.9596	2.4573	3.8418

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	78.594		F2	I1	F4	78.594
F3	I1	F4	157.188

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

using model chemistry: M06-2X/3-21G

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	1.413
2	F	-0.419
3	F	-0.497
4	F	-0.497

	x	y	z	Total
	0.000	0.000	3.354	3.354
CHELPG
AIM
ESP

<r²>	122.585
(<r²>)^1/2	11.072

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

using model chemistry: M06-2X/3-21G

States and conformations

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