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	hartrees
Energy at 0K	-7187.481332
Energy at 298.15K
HF Energy	-7187.317236
Nuclear repulsion energy	435.477948

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	694	694	20.18	10.60	0.17	0.29
2	A₁	624	624	0.01	16.26	0.38	0.55
3	A₁	210	210	13.11	0.07	0.32	0.49
4	B₁	206	206	12.45	0.02	0.75	0.86
5	B₂	691	691	121.85	0.70	0.75	0.86
6	B₂	300	300	6.64	1.92	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.262
F2	0.000	-1.650
F3	1.937	0.052
F4	-1.937	0.052

	I1	F2	F3	F4
I1		1.9122	1.9480	1.9480
F2	1.9122		2.5781	2.5781
F3	1.9480	2.5781		3.8732
F4	1.9480	2.5781	3.8732

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	83.801		F2	I1	F4	83.801
F3	I1	F4	167.602

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

using model chemistry: B2PLYP/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	0.978
2	F	-0.290
3	F	-0.344
4	F	-0.344

	x	y	z	Total
	0.000	0.000	2.014	2.014
CHELPG
AIM
ESP

<r²>	122.735
(<r²>)^1/2	11.079

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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