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	hartrees
Energy at 0K	-597.239389
Energy at 298.15K
HF Energy	-597.239389
Nuclear repulsion energy	224.691187

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	586	586	43.00	13.91	0.13	0.23
2	A₁	507	507	1.37	20.57	0.38	0.55
3	A₁	156	156	12.78	0.39	0.29	0.45
4	B₁	186	186	14.86	0.01	0.75	0.86
5	B₂	537	537	215.13	0.28	0.75	0.86
6	B₂	259	259	2.76	2.41	0.75	0.86

Atom	y (Å)	z (Å)
I1	0.000	0.249
F2	0.000	-1.668
F3	1.986	0.101
F4	-1.986	0.101

	I1	F2	F3	F4
I1		1.9173	1.9916	1.9916
F2	1.9173		2.6596	2.6596
F3	1.9916	2.6596		3.9721
F4	1.9916	2.6596	3.9721

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	I1	F3	85.726		F2	I1	F4	85.726
F3	I1	F4	171.453

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

using model chemistry: BLYP/Def2TZVPP

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	1.073
2	F	-0.291
3	F	-0.391
4	F	-0.391

	x	y	z	Total
	0.000	0.000	2.135	2.135
CHELPG
AIM
ESP

<r²>	124.879
(<r²>)^1/2	11.175

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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