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	hartrees
Energy at 0K	-7187.766960
Energy at 298.15K
HF Energy	-7187.766960
Nuclear repulsion energy	437.454127

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	709	681	22.68	9.33	0.17	0.30
2	A₁	636	611	0.02	13.54	0.39	0.56
3	A₁	210	201	12.71	0.05	0.35	0.52
4	B₁	205	197	12.29	0.02	0.75	0.86
5	B₂	703	675	127.05	0.68	0.75	0.86
6	B₂	299	287	6.04	1.67	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.261
F2	0.000	-1.642
F3	1.928	0.052
F4	-1.928	0.052

	I1	F2	F3	F4
I1		1.9036	1.9391	1.9391
F2	1.9036		2.5668	2.5668
F3	1.9391	2.5668		3.8557
F4	1.9391	2.5668	3.8557

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	83.812		F2	I1	F4	83.812
F3	I1	F4	167.624

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

using model chemistry: PBE1PBE/3-21G*

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	0.956
2	F	-0.283
3	F	-0.336
4	F	-0.336

	x	y	z	Total
	0.000	0.000	1.994	1.994
CHELPG
AIM
ESP

<r²>	121.700
(<r²>)^1/2	11.032

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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