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	hartrees
Energy at 0K	-76.827108
Energy at 298.15K
HF Energy	-76.827108
Nuclear repulsion energy	87.847802

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	973	948	309.84	10.16	0.68	0.81
2	A₁	528	515	8.59	3.76	0.04	0.07
3	A₁	254	247	0.03	16.47	0.22	0.36
4	A₁	111	108	0.25	9.83	0.60	0.75
5	A₂	234	228	0.00	3.29	0.75	0.86
6	B₁	699	681	382.79	7.06	0.75	0.86
7	B₁	261	254	0.16	7.24	0.75	0.86
8	B₂	1002	976	195.27	0.42	0.75	0.86
9	B₂	294	286	0.16	5.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.839
F2	0.000	1.127	1.688
F3	0.000	-1.127	1.688
I4	1.862	0.000	-0.334
I5	-1.862	0.000	-0.334

	C1	F2	F3	I4	I5
C1		1.4108	1.4108	2.2010	2.2010
F2	1.4108		2.2535	2.9711	2.9711
F3	1.4108	2.2535		2.9711	2.9711
I4	2.2010	2.9711	2.9711		3.7240
I5	2.2010	2.9711	2.9711	3.7240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	106.009	F2	C1	I4	108.716
F2	C1	I5	108.716	F3	C1	I4	108.716
F3	C1	I5	108.716	I4	C1	I5	115.552

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: B3LYP/CEP-121G

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	-0.292
2	F	-0.132
3	F	-0.132
4	I	0.278
5	I	0.278

	x	y	z	Total
	0.000	0.000	-2.093	2.093
CHELPG
AIM
ESP

<r²>	145.441
(<r²>)^1/2	12.060

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)