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	hartrees
Energy at 0K	-13941.153435
Energy at 298.15K
HF Energy	-13941.153435
Nuclear repulsion energy	947.712603

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	1195	1051	193.16	6.32	0.59	0.74
2	A₁	581	510	20.76	3.07	0.00	0.01
3	A₁	286	252	2.33	10.64	0.17	0.29
4	A₁	116	102	0.17	5.55	0.53	0.70
5	A₂	251	221	0.00	1.77	0.75	0.86
6	B₁	728	640	344.04	8.38	0.75	0.86
7	B₁	284	250	2.56	5.85	0.75	0.86
8	B₂	1320	1160	120.78	0.11	0.75	0.86
9	B₂	326	287	4.48	2.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.907
F2	0.000	1.112	1.717
F3	0.000	-1.112	1.717
I4	1.862	0.000	-0.343
I5	-1.862	0.000	-0.343

	C1	F2	F3	I4	I5
C1		1.3764	1.3764	2.2420	2.2420
F2	1.3764		2.2246	2.9912	2.9912
F3	1.3764	2.2246		2.9912	2.9912
I4	2.2420	2.9912	2.9912		3.7231
I5	2.2420	2.9912	2.9912	3.7231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	107.820	F2	C1	I4	109.165
F2	C1	I5	109.165	F3	C1	I4	109.165
F3	C1	I5	109.165	I4	C1	I5	112.260

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: mPW1PW91/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	0.095
2	F	-0.045
3	F	-0.045
4	I	-0.003
5	I	-0.003

	x	y	z	Total
	0.000	0.000	1.181	1.181
CHELPG
AIM
ESP

<r²>	501.847
(<r²>)^1/2	22.402

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)