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	hartrees
Energy at 0K	-76.823184
Energy at 298.15K
HF Energy	-76.823184
Nuclear repulsion energy	87.816511

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	977	946	294.87	10.56	0.69	0.82
2	A₁	532	515	9.13	3.84	0.03	0.06
3	A₁	255	247	0.03	16.53	0.22	0.36
4	A₁	111	108	0.24	9.83	0.59	0.74
5	A₂	235	227	0.00	3.21	0.75	0.86
6	B₁	701	679	385.85	7.95	0.75	0.86
7	B₁	262	254	0.10	7.15	0.75	0.86
8	B₂	1007	975	185.60	0.69	0.75	0.86
9	B₂	296	286	0.15	5.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.840
F2	0.000	1.127	1.689
F3	0.000	-1.127	1.689
I4	1.862	0.000	-0.334
I5	-1.862	0.000	-0.334

	C1	F2	F3	I4	I5
C1		1.4114	1.4114	2.2016	2.2016
F2	1.4114		2.2549	2.9720	2.9720
F3	1.4114	2.2549		2.9720	2.9720
I4	2.2016	2.9720	2.9720		3.7248
I5	2.2016	2.9720	2.9720	3.7248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	106.039	F2	C1	I4	108.711
F2	C1	I5	108.711	F3	C1	I4	108.711
F3	C1	I5	108.711	I4	C1	I5	115.546

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: B3LYP/CEP-31G

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	-0.301
2	F	-0.112
3	F	-0.112
4	I	0.262
5	I	0.262

	x	y	z	Total
	0.000	0.000	-2.105	2.105
CHELPG
AIM
ESP

<r²>	145.528
(<r²>)^1/2	12.063

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)