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	hartrees
Energy at 0K	-260.588054
Energy at 298.15K
HF Energy	-260.588054
Nuclear repulsion energy	131.871193

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	975	937	302.76	9.24	0.54	0.70
2	A₁	533	513	9.10	4.46	0.06	0.11
3	A₁	254	244	0.10	15.29	0.16	0.28
4	A₁	113	109	0.28	9.92	0.60	0.75
5	A₂	235	226	0.00	2.66	0.75	0.86
6	B₁	691	664	371.91	4.54	0.75	0.86
7	B₁	262	251	0.00	6.09	0.75	0.86
8	B₂	1011	971	198.24	0.38	0.75	0.86
9	B₂	296	285	0.18	5.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.854
F2	0.000	1.122	1.696
F3	0.000	-1.122	1.696
I4	1.855	0.000	-0.336
I5	-1.855	0.000	-0.336

	C1	F2	F3	I4	I5
C1		1.4029	1.4029	2.2040	2.2040
F2	1.4029		2.2444	2.9716	2.9716
F3	1.4029	2.2444		2.9716	2.9716
I4	2.2040	2.9716	2.9716		3.7092
I5	2.2040	2.9716	2.9716	3.7092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	106.243	F2	C1	I4	108.919
F2	C1	I5	108.919	F3	C1	I4	108.919
F3	C1	I5	108.919	I4	C1	I5	114.593

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: B3LYP/SDD

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	-0.088
2	F	-0.159
3	F	-0.159
4	I	0.203
5	I	0.203

	x	y	z	Total
	0.000	0.000	-1.891	1.891
CHELPG
AIM
ESP

<r²>	163.700
(<r²>)^1/2	12.795

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)