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	hartrees
Energy at 0K	-7148.255290
Energy at 298.15K
HF Energy	-7148.255290
Nuclear repulsion energy	411.940773

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	555	488	0.01	5.11	0.16	0.28
2	A₁	509	447	3.25	12.48	0.34	0.50
3	A₁	240	211	9.39	0.19	0.62	0.76
4	B₁	163	143	2.98	0.01	0.75	0.86
5	B₂	578	508	29.44	0.47	0.75	0.86
6	B₂	310	273	4.50	2.70	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.366
F2	0.000	-1.693
F3	1.984	-0.230
F4	-1.984	-0.230

	I1	F2	F3	F4
I1		2.0584	2.0713	2.0713
F2	2.0584		2.4648	2.4648
F3	2.0713	2.4648		3.9677
F4	2.0713	2.4648	3.9677

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	73.290		F2	I1	F4	73.290
F3	I1	F4	146.580

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

using model chemistry: mPW1PW91/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	0.585
2	F	-0.179
3	F	-0.203
4	F	-0.203

	x	y	z	Total
	0.000	0.000	1.483	1.483
CHELPG
AIM
ESP

<r²>	129.520
(<r²>)^1/2	11.381

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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