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	hartrees
Energy at 0K	-13940.508754
Energy at 298.15K
HF Energy	-13940.508754
Nuclear repulsion energy	948.858097

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	1188	1188	191.57	7.83	0.54	0.70
2	A₁	581	581	20.22	3.16	0.00	0.00
3	A₁	290	290	2.28	10.38	0.17	0.29
4	A₁	120	120	0.14	5.09	0.54	0.70
5	A₂	256	256	0.00	1.77	0.75	0.86
6	B₁	742	742	333.36	9.44	0.75	0.86
7	B₁	287	287	2.24	5.80	0.75	0.86
8	B₂	1305	1305	118.76	0.08	0.75	0.86
9	B₂	332	332	4.55	2.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.903
F2	0.000	1.114	1.718
F3	0.000	-1.114	1.718
I4	1.858	0.000	-0.343
I5	-1.858	0.000	-0.343

	C1	F2	F3	I4	I5
C1		1.3806	1.3806	2.2366	2.2366
F2	1.3806		2.2278	2.9901	2.9901
F3	1.3806	2.2278		2.9901	2.9901
I4	2.2366	2.9901	2.9901		3.7155
I5	2.2366	2.9901	2.9901	3.7155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.573	F2	C1	I4	109.209
F2	C1	I5	109.209	F3	C1	I4	109.209
F3	C1	I5	109.209	I4	C1	I5	112.318

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: wB97X-D/STO-3G

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	0.092
2	F	-0.050
3	F	-0.050
4	I	0.004
5	I	0.004

	x	y	z	Total
	0.000	0.000	1.107	1.107
CHELPG
AIM
ESP

<r²>	500.518
(<r²>)^1/2	22.372

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)