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	hartrees
Energy at 0K	-597.282703
Energy at 298.15K
HF Energy	-597.282703
Nuclear repulsion energy	231.813989

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	666	636	54.45	12.76	0.14	0.25
2	A₁	569	543	1.06	16.80	0.41	0.58
3	A₁	198	189	16.35	0.21	0.41	0.58
4	B₁	200	191	16.55	0.02	0.75	0.86
5	B₂	591	564	278.38	0.62	0.75	0.86
6	B₂	308	294	5.34	1.79	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.256
F2	0.000	-1.605
F3	1.926	0.048
F4	-1.926	0.048

	I1	F2	F3	F4
I1		1.8607	1.9373	1.9373
F2	1.8607		2.5379	2.5379
F3	1.9373	2.5379		3.8522
F4	1.9373	2.5379	3.8522

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	83.832		F2	I1	F4	83.832
F3	I1	F4	167.664

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

using model chemistry: wB97X-D/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	1.133
2	F	-0.300
3	F	-0.417
4	F	-0.417

	x	y	z	Total
	0.000	0.000	2.246	2.246
CHELPG
AIM
ESP

<r²>	118.459
(<r²>)^1/2	10.884

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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