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	hartrees
Energy at 0K	-594.853522
Energy at 298.15K
HF Energy	-594.528501
Nuclear repulsion energy	229.315209

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	653	653	44.38	13.66	0.15	0.26
2	A₁	562	562	0.46	20.20	0.39	0.56
3	A₁	187	187	15.09	0.24	0.32	0.48
4	B₁	201	201	16.05	0.00	0.75	0.86
5	B₂	598	598	236.12	0.66	0.75	0.86
6	B₂	291	291	4.61	1.91	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.257
F2	0.000	-1.628
F3	1.944	0.056
F4	-1.944	0.056

	I1	F2	F3	F4
I1		1.8854	1.9548	1.9548
F2	1.8854		2.5724	2.5724
F3	1.9548	2.5724		3.8889
F4	1.9548	2.5724	3.8889

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	84.091		F2	I1	F4	84.091
F3	I1	F4	168.183

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

using model chemistry: B2PLYP/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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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	1.172
2	F	-0.315
3	F	-0.429
4	F	-0.429

	x	y	z	Total
	0.000	0.000	2.215	2.215
CHELPG
AIM
ESP

<r²>	120.570
(<r²>)^1/2	10.980

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

using model chemistry: B2PLYP/cc-pVTZ-PP

States and conformations

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