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	hartrees
Energy at 0K	-7188.286184
Energy at 298.15K
HF Energy	-7188.286184
Nuclear repulsion energy	425.352172

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	589	568	7.61	10.90	0.24	0.38
2	A₁	509	492	0.01	19.10	0.39	0.56
3	A₁	189	183	20.94	0.28	0.31	0.47
4	B₁	175	169	17.72	0.01	0.75	0.86
5	B₂	564	544	79.10	1.20	0.75	0.86
6	B₂	260	251	5.98	3.13	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.295
F2	0.000	-1.664
F3	1.975	-0.036
F4	-1.975	-0.036

	I1	F2	F3	F4
I1		1.9588	2.0022	2.0022
F2	1.9588		2.5593	2.5593
F3	2.0022	2.5593		3.9494
F4	2.0022	2.5593	3.9494

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	80.492		F2	I1	F4	80.492
F3	I1	F4	160.983

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

using model chemistry: B3LYPultrafine/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	1.248
2	F	-0.370
3	F	-0.439
4	F	-0.439

	x	y	z	Total
	0.000	0.000	2.971	2.971
CHELPG
AIM
ESP

<r²>	127.136
(<r²>)^1/2	11.275

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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