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	hartrees
Energy at 0K	-14017.583556
Energy at 298.15K
HF Energy	-14017.583556
Nuclear repulsion energy	943.522791

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	1065	1027	282.82	13.24	0.58	0.73
2	A₁	555	535	12.99	2.42	0.01	0.02
3	A₁	246	237	1.02	18.97	0.20	0.33
4	A₁	107	103	0.02	8.37	0.51	0.68
5	A₂	237	228	0.00	2.01	0.75	0.86
6	B₁	679	655	425.86	10.51	0.75	0.86
7	B₁	257	248	1.27	7.81	0.75	0.86
8	B₂	1176	1135	138.31	0.26	0.75	0.86
9	B₂	292	282	0.92	3.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.892
F2	0.000	1.114	1.686
F3	0.000	-1.114	1.686
I4	1.885	0.000	-0.337
I5	-1.885	0.000	-0.337

	C1	F2	F3	I4	I5
C1		1.3684	1.3684	2.2501	2.2501
F2	1.3684		2.2286	2.9811	2.9811
F3	1.3684	2.2286		2.9811	2.9811
I4	2.2501	2.9811	2.9811		3.7703
I5	2.2501	2.9811	2.9811	3.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	109.039	F2	C1	I4	108.475
F2	C1	I5	108.475	F3	C1	I4	108.475
F3	C1	I5	108.475	I4	C1	I5	113.821

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: B3LYP/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	C	0.098
2	F	-0.237
3	F	-0.237
4	I	0.188
5	I	0.188

	x	y	z	Total
	0.000	0.000	-0.668	0.668
CHELPG
AIM
ESP

<r²>	511.696
(<r²>)^1/2	22.621

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)