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	hartrees
Energy at 0K	-7151.585318
Energy at 298.15K
HF Energy	-7151.585318
Nuclear repulsion energy	401.360090

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	492	492	0.24	6.29	0.15	0.27
2	A₁	454	454	3.38	9.73	0.34	0.51
3	A₁	209	209	5.74	0.42	0.43	0.60
4	B₁	150	150	2.32	0.00	0.75	0.86
5	B₂	523	523	32.91	0.50	0.75	0.86
6	B₂	275	275	2.09	2.44	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.366
F2	0.000	-1.744
F3	2.044	-0.207
F4	-2.044	-0.207

	I1	F2	F3	F4
I1		2.1105	2.1233	2.1233
F2	2.1105		2.5579	2.5579
F3	2.1233	2.5579		4.0888
F4	2.1233	2.5579	4.0888

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	74.336		F2	I1	F4	74.336
F3	I1	F4	148.671

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

using model chemistry: B97D3/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	0.498
2	F	-0.153
3	F	-0.172
4	F	-0.172

	x	y	z	Total
	0.000	0.000	1.274	1.274
CHELPG
AIM
ESP

<r²>	135.184
(<r²>)^1/2	11.627

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

using model chemistry: B97D3/STO-3G

States and conformations

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