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	hartrees
Energy at 0K	-833.377295
Energy at 298.15K
HF Energy	-833.377295
Nuclear repulsion energy	393.773328

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	1100	1051	289.57	30.67	0.31	0.48
2	A₁	615	588	4.72	4.48	0.01	0.03
3	A₁	282	269	0.01	15.40	0.14	0.24
4	A₁	115	110	0.14	3.23	0.41	0.58
5	A₂	255	243	0.00	0.54	0.75	0.86
6	B₁	769	735	329.65	14.14	0.75	0.86
7	B₁	282	270	0.09	3.85	0.75	0.86
8	B₂	1147	1096	152.87	0.82	0.75	0.86
9	B₂	316	302	0.17	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
F2	0.000	1.074	1.647
F3	0.000	-1.074	1.647
I4	1.799	0.000	-0.328
I5	-1.799	0.000	-0.328

	C1	F2	F3	I4	I5
C1		1.3318	1.3318	2.1562	2.1562
F2	1.3318		2.1483	2.8799	2.8799
F3	1.3318	2.1483		2.8799	2.8799
I4	2.1562	2.8799	2.8799		3.5986
I5	2.1562	2.8799	2.8799	3.5986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.517	F2	C1	I4	109.012
F2	C1	I5	109.012	F3	C1	I4	109.012
F3	C1	I5	109.012	I4	C1	I5	113.126

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: wB97X-D/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	0.214
2	F	-0.131
3	F	-0.131
4	I	0.024
5	I	0.024

	x	y	z	Total
	0.000	0.000	-0.829	0.829
CHELPG
AIM
ESP

<r²>	283.750
(<r²>)^1/2	16.845

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)