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	hartrees
Energy at 0K	-83.833557
Energy at 298.15K
HF Energy	-83.833557
Nuclear repulsion energy	64.095304

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	547	530	15.36	17.78	0.21	0.35
2	A₁	484	469	0.45	30.07	0.44	0.61
3	A₁	164	159	22.64	0.41	0.25	0.41
4	B₁	177	171	27.88	0.06	0.75	0.86
5	B₂	543	526	133.01	0.60	0.75	0.86
6	B₂	248	240	4.73	4.92	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.280
F2	0.000	-1.715
F3	2.030	0.034
F4	-2.030	0.034

	I1	F2	F3	F4
I1		1.9942	2.0452	2.0452
F2	1.9942		2.6799	2.6799
F3	2.0452	2.6799		4.0609
F4	2.0452	2.6799	4.0609

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	83.115		F2	I1	F4	83.115
F3	I1	F4	166.229

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

using model chemistry: B3LYP/CEP-31G

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	1.319
2	F	-0.372
3	F	-0.473
4	F	-0.473

	x	y	z	Total
	0.000	0.000	3.301	3.301
CHELPG
AIM
ESP

<r²>	102.870
(<r²>)^1/2	10.142

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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