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	hartrees
Energy at 0K	-83.809188
Energy at 298.15K
HF Energy	-83.809188
Nuclear repulsion energy	64.843371

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	569	569	14.71	24.57	0.20	0.33
2	A₁	522	522	1.05	33.56	0.48	0.65
3	A₁	177	177	25.68	0.28	0.24	0.38
4	B₁	182	182	29.99	0.04	0.75	0.86
5	B₂	580	580	152.84	0.76	0.75	0.86
6	B₂	263	263	5.68	4.59	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.282
F2	0.000	-1.694
F3	2.008	0.017
F4	-2.008	0.017

	I1	F2	F3	F4
I1		1.9762	2.0250	2.0250
F2	1.9762		2.6384	2.6384
F3	2.0250	2.6384		4.0154
F4	2.0250	2.6384	4.0154

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	82.497		F2	I1	F4	82.497
F3	I1	F4	164.994

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

using model chemistry: wB97X-D/CEP-121G

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	1.431
2	F	-0.400
3	F	-0.515
4	F	-0.515

	x	y	z	Total
	0.000	0.000	3.403	3.403
CHELPG
AIM
ESP

<r²>	101.082
(<r²>)^1/2	10.054

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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