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	hartrees
Energy at 0K	-597.192031
Energy at 298.15K
HF Energy	-597.192031
Nuclear repulsion energy	230.361054

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	648	648	47.79	12.62	0.14	0.25
2	A₁	553	553	0.77	18.06	0.39	0.56
3	A₁	189	189	14.37	0.27	0.38	0.55
4	B₁	197	197	14.54	0.01	0.75	0.86
5	B₂	582	582	241.55	0.55	0.75	0.86
6	B₂	294	294	4.48	1.97	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.258
F2	0.000	-1.617
F3	1.937	0.050
F4	-1.937	0.050

	I1	F2	F3	F4
I1		1.8751	1.9479	1.9479
F2	1.8751		2.5554	2.5554
F3	1.9479	2.5554		3.8735
F4	1.9479	2.5554	3.8735

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	83.870		F2	I1	F4	83.870
F3	I1	F4	167.740

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

using model chemistry: TPSSh/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	1.057
2	F	-0.280
3	F	-0.388
4	F	-0.388

	x	y	z	Total
	0.000	0.000	2.145	2.145
CHELPG
AIM
ESP

<r²>	119.501
(<r²>)^1/2	10.932

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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