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	hartrees
Energy at 0K	-14019.248736
Energy at 298.15K
HF Energy	-14019.248736
Nuclear repulsion energy	973.580501

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	1092	1042	216.26	14.41	0.43	0.60
2	A₁	563	537	8.53	3.90	0.01	0.03
3	A₁	274	262	0.00	14.57	0.14	0.25
4	A₁	108	103	0.09	3.57	0.44	0.61
5	A₂	229	219	0.00	0.89	0.75	0.86
6	B₁	737	703	354.10	8.71	0.75	0.86
7	B₁	269	257	0.78	3.82	0.75	0.86
8	B₂	1184	1131	86.17	1.13	0.75	0.86
9	B₂	282	269	0.02	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
F2	0.000	1.108	1.668
F3	0.000	-1.108	1.668
I4	1.808	0.000	-0.332
I5	-1.808	0.000	-0.332

	C1	F2	F3	I4	I5
C1		1.3672	1.3672	2.1699	2.1699
F2	1.3672		2.2163	2.9151	2.9151
F3	1.3672	2.2163		2.9151	2.9151
I4	2.1699	2.9151	2.9151		3.6169
I5	2.1699	2.9151	2.9151	3.6169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.291	F2	C1	I4	108.886
F2	C1	I5	108.886	F3	C1	I4	108.886
F3	C1	I5	108.886	I4	C1	I5	112.907

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: B1B95/3-21G*

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	0.277
2	F	-0.253
3	F	-0.253
4	I	0.115
5	I	0.115

	x	y	z	Total
	0.000	0.000	-1.055	1.055
CHELPG
AIM
ESP

<r²>	479.048
(<r²>)^1/2	21.887

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)