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	hartrees
Energy at 0K	-13939.351633
Energy at 298.15K
HF Energy	-13939.351633
Nuclear repulsion energy	948.877352

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	1201	1059	194.55	6.10	0.59	0.74
2	A₁	582	514	21.09	3.05	0.00	0.01
3	A₁	288	254	2.36	10.48	0.17	0.29
4	A₁	116	103	0.18	5.46	0.54	0.70
5	A₂	251	222	0.00	1.76	0.75	0.86
6	B₁	731	644	345.41	8.32	0.75	0.86
7	B₁	285	252	2.53	5.78	0.75	0.86
8	B₂	1328	1171	122.18	0.10	0.75	0.86
9	B₂	327	288	4.58	2.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.907
F2	0.000	1.111	1.716
F3	0.000	-1.111	1.716
I4	1.859	0.000	-0.343
I5	-1.859	0.000	-0.343

	C1	F2	F3	I4	I5
C1		1.3747	1.3747	2.2398	2.2398
F2	1.3747		2.2229	2.9881	2.9881
F3	1.3747	2.2229		2.9881	2.9881
I4	2.2398	2.9881	2.9881		3.7175
I5	2.2398	2.9881	2.9881	3.7175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.899	F2	C1	I4	109.169
F2	C1	I5	109.169	F3	C1	I4	109.169
F3	C1	I5	109.169	I4	C1	I5	112.171

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: PBE1PBE/STO-3G

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	0.094
2	F	-0.042
3	F	-0.042
4	I	-0.005
5	I	-0.005

	x	y	z	Total
	0.000	0.000	1.226	1.226
CHELPG
AIM
ESP

<r²>	500.624
(<r²>)^1/2	22.375

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)