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	hartrees
Energy at 0K	-597.243415
Energy at 298.15K
HF Energy	-597.243415
Nuclear repulsion energy	232.545718

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	676	676	52.55	12.22	0.15	0.25
2	A₁	572	572	0.60	17.26	0.39	0.56
3	A₁	198	198	16.16	0.22	0.41	0.58
4	B₁	202	202	16.00	0.01	0.75	0.86
5	B₂	596	596	265.07	0.63	0.75	0.86
6	B₂	306	306	5.35	1.80	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.258
F2	0.000	-1.599
F3	1.919	0.039
F4	-1.919	0.039

	I1	F2	F3	F4
I1		1.8568	1.9317	1.9317
F2	1.8568		2.5227	2.5227
F3	1.9317	2.5227		3.8384
F4	1.9317	2.5227	3.8384

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	83.474		F2	I1	F4	83.474
F3	I1	F4	166.949

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

using model chemistry: B1B95/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	1.103
2	F	-0.292
3	F	-0.405
4	F	-0.405

	x	y	z	Total
	0.000	0.000	2.265	2.265
CHELPG
AIM
ESP

<r²>	117.706
(<r²>)^1/2	10.849

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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