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	hartrees
Energy at 0K	-595.361316
Energy at 298.15K
HF Energy	-595.361316
Nuclear repulsion energy	228.098383

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	642	642	44.62	13.04	0.15	0.27
2	A₁	552	552	0.71	18.01	0.40	0.57
3	A₁	181	181	14.75	0.20	0.31	0.48
4	B₁	197	197	16.09	0.00	0.75	0.86
5	B₂	587	587	234.53	0.55	0.75	0.86
6	B₂	282	282	4.02	1.85	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.256
F2	0.000	-1.639
F3	1.955	0.065
F4	-1.955	0.065

	I1	F2	F3	F4
I1		1.8946	1.9642	1.9642
F2	1.8946		2.5934	2.5934
F3	1.9642	2.5934		3.9099
F4	1.9642	2.5934	3.9099

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	84.433		F2	I1	F4	84.433
F3	I1	F4	168.866

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

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

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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HF vs MP2 Bad vib. Calc. vs exp. 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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	1.170
2	F	-0.315
3	F	-0.427
4	F	-0.427

	x	y	z	Total
	0.000	0.000	2.236	2.236
CHELPG
AIM
ESP

<r²>	121.582
(<r²>)^1/2	11.026

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

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

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