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	hartrees
Energy at 0K	-7147.736972
Energy at 298.15K
HF Energy	-7147.736972
Nuclear repulsion energy	409.650259

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	541	483	0.00	5.19	0.16	0.28
2	A₁	496	442	3.34	11.80	0.34	0.50
3	A₁	233	208	8.59	0.21	0.60	0.75
4	B₁	161	143	2.82	0.01	0.75	0.86
5	B₂	563	503	29.11	0.49	0.75	0.86
6	B₂	301	268	4.01	2.68	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.368
F2	0.000	-1.702
F3	1.995	-0.231
F4	-1.995	-0.231

	I1	F2	F3	F4
I1		2.0697	2.0829	2.0829
F2	2.0697		2.4788	2.4788
F3	2.0829	2.4788		3.9901
F4	2.0829	2.4788	3.9901

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	73.299		F2	I1	F4	73.299
F3	I1	F4	146.598

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

using model chemistry: B3LYP/STO-3G

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	0.566
2	F	-0.173
3	F	-0.196
4	F	-0.196

	x	y	z	Total
	0.000	0.000	1.453	1.453
CHELPG
AIM
ESP

<r²>	130.666
(<r²>)^1/2	11.431

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

using model chemistry: B3LYP/STO-3G

States and conformations

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