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	hartrees
Energy at 0K	-14015.889896
Energy at 298.15K
HF Energy	-14015.746992
Nuclear repulsion energy	945.723887

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	1014	272.59	17.95	0.53	0.69
2	A₁	552	525	13.39	2.40	0.01	0.03
3	A₁	249	237	0.80	19.77	0.19	0.32
4	A₁	109	103	0.02	7.92	0.52	0.68
5	A₂	241	229	0.00	2.17	0.75	0.86
6	B₁	697	663	403.79	13.65	0.75	0.86
7	B₁	262	249	0.37	8.08	0.75	0.86
8	B₂	1177	1120	131.90	0.23	0.75	0.86
9	B₂	294	280	1.07	3.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.880
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		1.3729	1.3729	2.2397	2.2397
F2	1.3729		2.2337	2.9736	2.9736
F3	1.3729	2.2337		2.9736	2.9736
I4	2.2397	2.9736	2.9736		3.7623
I5	2.2397	2.9736	2.9736	3.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.872	F2	C1	I4	108.399
F2	C1	I5	108.399	F3	C1	I4	108.399
F3	C1	I5	108.399	I4	C1	I5	114.266

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)