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	hartrees
Energy at 0K	-7188.650626
Energy at 298.15K
HF Energy	-7188.650626
Nuclear repulsion energy	429.570492

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	618	590	8.40	11.12	0.24	0.38
2	A₁	534	510	0.00	19.33	0.39	0.56
3	A₁	200	191	22.96	0.24	0.31	0.48
4	B₁	179	171	18.70	0.01	0.75	0.86
5	B₂	591	564	85.03	1.36	0.75	0.86
6	B₂	272	260	6.70	3.03	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.295
F2	0.000	-1.646
F3	1.953	-0.045
F4	-1.953	-0.045

	I1	F2	F3	F4
I1		1.9413	1.9826	1.9826
F2	1.9413		2.5257	2.5257
F3	1.9826	2.5257		3.9065
F4	1.9826	2.5257	3.9065

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	80.124		F2	I1	F4	80.124
F3	I1	F4	160.248

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

using model chemistry: mPW1PW91/3-21G

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	1.300
2	F	-0.385
3	F	-0.458
4	F	-0.458

	x	y	z	Total
	0.000	0.000	3.043	3.043
CHELPG
AIM
ESP

<r²>	125.094
(<r²>)^1/2	11.185

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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