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	hartrees
Energy at 0K	-833.104591
Energy at 298.15K
HF Energy	-833.104591
Nuclear repulsion energy	391.097586

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	1062	1062	289.08	21.47	0.34	0.51
2	A₁	596	596	5.41	4.37	0.01	0.01
3	A₁	266	266	0.16	15.08	0.13	0.23
4	A₁	107	107	0.12	3.86	0.41	0.58
5	A₂	241	241	0.00	0.58	0.75	0.86
6	B₁	714	714	355.08	9.98	0.75	0.86
7	B₁	266	266	0.21	4.13	0.75	0.86
8	B₂	1109	1109	152.45	1.08	0.75	0.86
9	B₂	302	302	0.10	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
F2	0.000	1.080	1.663
F3	0.000	-1.080	1.663
I4	1.810	0.000	-0.332
I5	-1.810	0.000	-0.332

	C1	F2	F3	I4	I5
C1		1.3395	1.3395	2.1726	2.1726
F2	1.3395		2.1602	2.9015	2.9015
F3	1.3395	2.1602		2.9015	2.9015
I4	2.1726	2.9015	2.9015		3.6196
I5	2.1726	2.9015	2.9015	3.6196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.481	F2	C1	I4	109.099
F2	C1	I5	109.099	F3	C1	I4	109.099
F3	C1	I5	109.099	I4	C1	I5	112.823

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: TPSSh/Def2TZVPP

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	0.275
2	F	-0.112
3	F	-0.112
4	I	-0.026
5	I	-0.026

	x	y	z	Total
	0.000	0.000	-0.715	0.715
CHELPG
AIM
ESP

<r²>	286.966
(<r²>)^1/2	16.940

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)