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	hartrees
Energy at 0K	-833.053742
Energy at 298.15K
HF Energy	-833.053742
Nuclear repulsion energy	394.717407

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	1123	1123	295.16	33.33	0.30	0.46
2	A₁	619	619	5.83	5.16	0.02	0.04
3	A₁	284	284	0.00	17.61	0.14	0.25
4	A₁	116	116	0.14	3.86	0.40	0.57
5	A₂	257	257	0.00	0.55	0.75	0.86
6	B₁	762	762	354.70	15.19	0.75	0.86
7	B₁	284	284	0.13	4.19	0.75	0.86
8	B₂	1186	1186	150.27	0.80	0.75	0.86
9	B₂	317	317	0.17	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
F2	0.000	1.072	1.646
F3	0.000	-1.072	1.646
I4	1.793	0.000	-0.328
I5	-1.793	0.000	-0.328

	C1	F2	F3	I4	I5
C1		1.3298	1.3298	2.1504	2.1504
F2	1.3298		2.1439	2.8741	2.8741
F3	1.3298	2.1439		2.8741	2.8741
I4	2.1504	2.8741	2.8741		3.5865
I5	2.1504	2.8741	2.8741	3.5865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.436	F2	C1	I4	109.063
F2	C1	I5	109.063	F3	C1	I4	109.063
F3	C1	I5	109.063	I4	C1	I5	113.003

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: M06-2X/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	C	0.297
2	F	-0.131
3	F	-0.131
4	I	-0.017
5	I	-0.017

	x	y	z	Total
	0.000	0.000	-0.937	0.937
CHELPG
AIM
ESP

<r²>	282.434
(<r²>)^1/2	16.806

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: M06-2X/Def2TZVPP

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)