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	hartrees
Energy at 0K	-597.018611
Energy at 298.15K
HF Energy	-597.018611
Nuclear repulsion energy	227.147395

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	610	610	44.84	12.98	0.13	0.23
2	A₁	526	526	1.16	18.96	0.38	0.55
3	A₁	167	167	12.57	0.37	0.32	0.49
4	B₁	189	189	13.87	0.01	0.75	0.86
5	B₂	557	557	218.77	0.36	0.75	0.86
6	B₂	271	271	3.20	2.22	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.252
F2	0.000	-1.647
F3	1.964	0.082
F4	-1.964	0.082

	I1	F2	F3	F4
I1		1.8994	1.9715	1.9715
F2	1.8994		2.6167	2.6167
F3	1.9715	2.6167		3.9282
F4	1.9715	2.6167	3.9282

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	85.043		F2	I1	F4	85.043
F3	I1	F4	170.086

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

using model chemistry: PBEPBEultrafine/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	1.002
2	F	-0.268
3	F	-0.367
4	F	-0.367

	x	y	z	Total
	0.000	0.000	2.067	2.067
CHELPG
AIM
ESP

<r²>	122.418
(<r²>)^1/2	11.064

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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