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	hartrees
Energy at 0K	-829.096848
Energy at 298.15K
HF Energy	-829.096848
Nuclear repulsion energy	390.298767

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	1069	1069	288.47	20.35	0.30	0.47
2	A₁	598	598	5.57	4.55	0.00	0.01
3	A₁	265	265	0.19	16.04	0.12	0.22
4	A₁	106	106	0.09	4.10	0.38	0.55
5	A₂	240	240	0.00	0.60	0.75	0.86
6	B₁	714	714	360.30	7.66	0.75	0.86
7	B₁	266	266	0.26	3.92	0.75	0.86
8	B₂	1121	1121	148.10	0.93	0.75	0.86
9	B₂	300	300	0.07	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.873
F2	0.000	1.080	1.662
F3	0.000	-1.080	1.662
I4	1.817	0.000	-0.332
I5	-1.817	0.000	-0.332

	C1	F2	F3	I4	I5
C1		1.3376	1.3376	2.1802	2.1802
F2	1.3376		2.1606	2.9056	2.9056
F3	1.3376	2.1606		2.9056	2.9056
I4	2.1802	2.9056	2.9056		3.6342
I5	2.1802	2.9056	2.9056	3.6342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.739	F2	C1	I4	109.015
F2	C1	I5	109.015	F3	C1	I4	109.015
F3	C1	I5	109.015	I4	C1	I5	112.911

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: TPSSh/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	0.178
2	F	-0.120
3	F	-0.120
4	I	0.031
5	I	0.031

	x	y	z	Total
	0.000	0.000	-0.587	0.587
CHELPG
AIM
ESP

<r²>	288.496
(<r²>)^1/2	16.985

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)