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	hartrees
Energy at 0K	-14015.882454
Energy at 298.15K
HF Energy	-14015.746981
Nuclear repulsion energy	945.572014

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	1065	1065	272.84	17.96	0.53	0.69
2	A₁	552	552	13.41	2.41	0.01	0.03
3	A₁	249	249	0.81	19.79	0.19	0.32
4	A₁	109	109	0.02	7.93	0.52	0.68
5	A₂	241	241	0.00	2.17	0.75	0.86
6	B₁	696	696	404.26	13.65	0.75	0.86
7	B₁	261	261	0.38	8.09	0.75	0.86
8	B₂	1177	1177	132.01	0.23	0.75	0.86
9	B₂	294	294	1.07	3.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.881
F2	0.000	1.117	1.679
F3	0.000	-1.117	1.679
I4	1.881	0.000	-0.335
I5	-1.881	0.000	-0.335

	C1	F2	F3	I4	I5
C1		1.3730	1.3730	2.2402	2.2402
F2	1.3730		2.2338	2.9741	2.9741
F3	1.3730	2.2338		2.9741	2.9741
I4	2.2402	2.9741	2.9741		3.7629
I5	2.2402	2.9741	2.9741	3.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.878	F2	C1	I4	108.401
F2	C1	I5	108.401	F3	C1	I4	108.401
F3	C1	I5	108.401	I4	C1	I5	114.256

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	0.113
2	F	-0.256
3	F	-0.256
4	I	0.199
5	I	0.199

	x	y	z	Total
	0.000	0.000	-0.884	0.884
CHELPG
AIM
ESP

<r²>	509.983
(<r²>)^1/2	22.583

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)