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	hartrees
Energy at 0K	-828.665165
Energy at 298.15K
HF Energy	-828.289050
Nuclear repulsion energy	391.747233

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	1084	1084	278.60	22.24	0.30	0.46
2	A₁	608	608	5.15	4.30	0.00	0.01
3	A₁	274	274	0.07	15.49	0.12	0.22
4	A₁	112	112	0.13	3.68	0.38	0.55
5	A₂	250	250	0.00	0.61	0.75	0.86
6	B₁	742	742	343.40	8.75	0.75	0.86
7	B₁	276	276	0.01	3.79	0.75	0.86
8	B₂	1139	1139	142.89	0.79	0.75	0.86
9	B₂	311	311	0.12	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
F2	0.000	1.078	1.652
F3	0.000	-1.078	1.652
I4	1.811	0.000	-0.330
I5	-1.811	0.000	-0.330

	C1	F2	F3	I4	I5
C1		1.3348	1.3348	2.1701	2.1701
F2	1.3348		2.1567	2.8932	2.8932
F3	1.3348	2.1567		2.8932	2.8932
I4	2.1701	2.8932	2.8932		3.6230
I5	2.1701	2.8932	2.8932	3.6230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.778	F2	C1	I4	108.935
F2	C1	I5	108.935	F3	C1	I4	108.935
F3	C1	I5	108.935	I4	C1	I5	113.183

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: B2PLYP=FULLultrafine/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	0.241
2	F	-0.164
3	F	-0.164
4	I	0.044
5	I	0.044

<r²>	286.963
(<r²>)^1/2	16.940

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)