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	hartrees
Energy at 0K	-7188.712666
Energy at 298.15K
HF Energy	-7188.712666
Nuclear repulsion energy	439.848421

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	742	702	24.64	9.87	0.18	0.30
2	A₁	659	624	0.01	13.35	0.40	0.57
3	A₁	218	206	16.27	0.02	0.43	0.60
4	B₁	188	178	13.35	0.02	0.75	0.86
5	B₂	724	686	141.55	0.95	0.75	0.86
6	B₂	311	295	7.88	1.63	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.267
F2	0.000	-1.627
F3	1.916	0.028
F4	-1.916	0.028

	I1	F2	F3	F4
I1		1.8937	1.9305	1.9305
F2	1.8937		2.5312	2.5312
F3	1.9305	2.5312		3.8313
F4	1.9305	2.5312	3.8313

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	82.882		F2	I1	F4	82.882
F3	I1	F4	165.764

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

using model chemistry: M06-2X/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	1.047
2	F	-0.309
3	F	-0.369
4	F	-0.369

	x	y	z	Total
	0.000	0.000	2.215	2.215
CHELPG
AIM
ESP

<r²>	120.814
(<r²>)^1/2	10.992

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

using model chemistry: M06-2X/3-21G*

States and conformations

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