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	hartrees
Energy at 0K	-14016.086482
Energy at 298.15K
HF Energy	-14015.896546
Nuclear repulsion energy	961.860753

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	1068	1068	211.77	17.27	0.43	0.61
2	A₁	557	557	8.94	3.84	0.01	0.02
3	A₁	267	267	0.02	16.53	0.14	0.25
4	A₁	109	109	0.10	4.10	0.43	0.60
5	A₂	232	232	0.00	0.97	0.75	0.86
6	B₁	719	719	365.36	10.00	0.75	0.86
7	B₁	266	266	0.25	4.48	0.75	0.86
8	B₂	1164	1164	85.22	1.17	0.75	0.86
9	B₂	283	283	0.05	1.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.873
F2	0.000	1.117	1.676
F3	0.000	-1.117	1.676
I4	1.836	0.000	-0.334
I5	-1.836	0.000	-0.334

	C1	F2	F3	I4	I5
C1		1.3753	1.3753	2.1974	2.1974
F2	1.3753		2.2343	2.9424	2.9424
F3	1.3753	2.2343		2.9424	2.9424
I4	2.1974	2.9424	2.9424		3.6720
I5	2.1974	2.9424	2.9424	3.6720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.640	F2	C1	I4	108.693
F2	C1	I5	108.693	F3	C1	I4	108.693
F3	C1	I5	108.693	I4	C1	I5	113.337

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: B2PLYP/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	0.331
2	F	-0.258
3	F	-0.258
4	I	0.093
5	I	0.093

	x	y	z	Total
	0.000	0.000	-0.947	0.947
CHELPG
AIM
ESP

<r²>	491.226
(<r²>)^1/2	22.164

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)