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	hartrees
Energy at 0K	-829.095582
Energy at 298.15K
HF Energy	-829.095582
Nuclear repulsion energy	392.997017

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	1106	1106	287.97	21.56	0.28	0.44
2	A₁	616	616	5.69	4.47	0.01	0.01
3	A₁	277	277	0.10	15.23	0.12	0.22
4	A₁	111	111	0.10	3.64	0.38	0.55
5	A₂	250	250	0.00	0.56	0.75	0.86
6	B₁	743	743	352.06	8.05	0.75	0.86
7	B₁	277	277	0.05	3.61	0.75	0.86
8	B₂	1168	1168	145.73	0.73	0.75	0.86
9	B₂	311	311	0.12	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
F2	0.000	1.073	1.651
F3	0.000	-1.073	1.651
I4	1.804	0.000	-0.330
I5	-1.804	0.000	-0.330

	C1	F2	F3	I4	I5
C1		1.3276	1.3276	2.1662	2.1662
F2	1.3276		2.1470	2.8859	2.8859
F3	1.3276	2.1470		2.8859	2.8859
I4	2.1662	2.8859	2.8859		3.6081
I5	2.1662	2.8859	2.8859	3.6081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.919	F2	C1	I4	109.008
F2	C1	I5	109.008	F3	C1	I4	109.008
F3	C1	I5	109.008	I4	C1	I5	112.776

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: HSEh1PBE/cc-pVTZ-PP

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	0.159
2	F	-0.116
3	F	-0.116
4	I	0.037
5	I	0.037

	x	y	z	Total
	0.000	0.000	-0.611	0.611
CHELPG
AIM
ESP

<r²>	285.152
(<r²>)^1/2	16.886

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: HSEh1PBE/cc-pVTZ-PP

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)