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	hartrees
Energy at 0K	-7147.237577
Energy at 298.15K
HF Energy	-7147.237577
Nuclear repulsion energy	412.156689

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	558	492	0.01	5.09	0.16	0.28
2	A₁	511	451	3.27	12.36	0.34	0.50
3	A₁	240	211	9.32	0.20	0.61	0.76
4	B₁	163	144	2.94	0.01	0.75	0.86
5	B₂	581	512	29.43	0.47	0.75	0.86
6	B₂	309	273	4.47	2.69	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.366
F2	0.000	-1.692
F3	1.983	-0.231
F4	-1.983	-0.231

	I1	F2	F3	F4
I1		2.0574	2.0702	2.0702
F2	2.0574		2.4628	2.4628
F3	2.0702	2.4628		3.9651
F4	2.0702	2.4628	3.9651

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	73.261		F2	I1	F4	73.261
F3	I1	F4	146.523

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

using model chemistry: PBE1PBE/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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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	0.581
2	F	-0.178
3	F	-0.202
4	F	-0.202

	x	y	z	Total
	0.000	0.000	1.470	1.470
CHELPG
AIM
ESP

<r²>	129.394
(<r²>)^1/2	11.375

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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