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	hartrees
Energy at 0K	-14016.145993
Energy at 298.15K
HF Energy	-14016.145993
Nuclear repulsion energy	941.380591

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	1039	1030	269.65	4.39	0.75	0.86
2	A₁	541	536	12.64	2.14	0.05	0.09
3	A₁	242	240	1.50	15.10	0.19	0.32
4	A₁	104	103	0.01	8.49	0.51	0.68
5	A₂	228	226	0.00	2.02	0.75	0.86
6	B₁	649	643	439.27	5.26	0.75	0.86
7	B₁	249	247	3.64	7.32	0.75	0.86
8	B₂	1155	1145	134.38	0.36	0.75	0.86
9	B₂	287	285	0.71	3.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.908
F2	0.000	1.122	1.702
F3	0.000	-1.122	1.702
I4	1.883	0.000	-0.340
I5	-1.883	0.000	-0.340

	C1	F2	F3	I4	I5
C1		1.3750	1.3750	2.2591	2.2591
F2	1.3750		2.2449	2.9962	2.9962
F3	1.3750	2.2449		2.9962	2.9962
I4	2.2591	2.9962	2.9962		3.7654
I5	2.2591	2.9962	2.9962	3.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	109.436	F2	C1	I4	108.616
F2	C1	I5	108.616	F3	C1	I4	108.616
F3	C1	I5	108.616	I4	C1	I5	112.899

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: PBEPBE/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	0.044
2	F	-0.193
3	F	-0.193
4	I	0.171
5	I	0.171

	x	y	z	Total
	0.000	0.000	-0.305	0.305
CHELPG
AIM
ESP

<r²>	512.392
(<r²>)^1/2	22.636

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)