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	hartrees
Energy at 0K	-13939.730201
Energy at 298.15K
HF Energy	-13939.730201
Nuclear repulsion energy	938.283706

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	1173	1173	191.04	4.41	0.69	0.82
2	A₁	567	567	20.10	2.87	0.01	0.02
3	A₁	275	275	2.73	10.78	0.16	0.28
4	A₁	110	110	0.14	6.01	0.53	0.69
5	A₂	243	243	0.00	1.76	0.75	0.86
6	B₁	687	687	350.00	6.68	0.75	0.86
7	B₁	270	270	5.22	6.19	0.75	0.86
8	B₂	1295	1295	121.29	0.27	0.75	0.86
9	B₂	316	316	3.89	2.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.920
F2	0.000	1.118	1.732
F3	0.000	-1.118	1.732
I4	1.882	0.000	-0.346
I5	-1.882	0.000	-0.346

	C1	F2	F3	I4	I5
C1		1.3820	1.3820	2.2685	2.2685
F2	1.3820		2.2366	3.0187	3.0187
F3	1.3820	2.2366		3.0187	3.0187
I4	2.2685	3.0187	3.0187		3.7638
I5	2.2685	3.0187	3.0187	3.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.036	F2	C1	I4	109.150
F2	C1	I5	109.150	F3	C1	I4	109.150
F3	C1	I5	109.150	I4	C1	I5	112.117

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: TPSSh/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	0.088
2	F	-0.029
3	F	-0.029
4	I	-0.015
5	I	-0.015

	x	y	z	Total
	0.000	0.000	1.414	1.414
CHELPG
AIM
ESP

<r²>	511.396
(<r²>)^1/2	22.614

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)