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	hartrees
Energy at 0K	-7188.106529
Energy at 298.15K
HF Energy	-7188.106529
Nuclear repulsion energy	434.851027

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	688	664	21.62	9.07	0.17	0.29
2	A₁	619	598	0.03	13.79	0.38	0.55
3	A₁	200	194	11.14	0.07	0.32	0.49
4	B₁	203	196	11.17	0.02	0.75	0.86
5	B₂	687	663	116.98	0.55	0.75	0.86
6	B₂	287	278	5.33	1.74	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.260
F2	0.000	-1.655
F3	1.940	0.062
F4	-1.940	0.062

	I1	F2	F3	F4
I1		1.9153	1.9498	1.9498
F2	1.9153		2.5906	2.5906
F3	1.9498	2.5906		3.8794
F4	1.9498	2.5906	3.8794

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	84.171		F2	I1	F4	84.171
F3	I1	F4	168.341

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

using model chemistry: TPSSh/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	0.911
2	F	-0.272
3	F	-0.320
4	F	-0.320

	x	y	z	Total
	0.000	0.000	1.886	1.886
CHELPG
AIM
ESP

<r²>	122.823
(<r²>)^1/2	11.083

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

using model chemistry: TPSSh/3-21G*

States and conformations

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