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	hartrees
Energy at 0K	-14016.296165
Energy at 298.15K
HF Energy	-14016.296165
Nuclear repulsion energy	953.327178

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	1085	1046	282.92	12.26	0.58	0.73
2	A₁	561	540	13.61	2.38	0.01	0.01
3	A₁	256	247	0.79	17.47	0.20	0.33
4	A₁	110	106	0.01	7.69	0.52	0.68
5	A₂	243	234	0.00	2.01	0.75	0.86
6	B₁	704	678	420.85	10.85	0.75	0.86
7	B₁	266	256	0.55	7.31	0.75	0.86
8	B₂	1202	1158	136.89	0.21	0.75	0.86
9	B₂	300	289	0.96	3.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.884
F2	0.000	1.110	1.678
F3	0.000	-1.110	1.678
I4	1.861	0.000	-0.335
I5	-1.861	0.000	-0.335

	C1	F2	F3	I4	I5
C1		1.3647	1.3647	2.2244	2.2244
F2	1.3647		2.2196	2.9573	2.9573
F3	1.3647	2.2196		2.9573	2.9573
I4	2.2244	2.9573	2.9573		3.7216
I5	2.2244	2.9573	2.9573	3.7216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	F3	108.828	F2	C1	I4	108.592
F2	C1	I5	108.592	F3	C1	I4	108.592
F3	C1	I5	108.592	I4	C1	I5	113.556

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)

using model chemistry: HSEh1PBE/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	0.063
2	F	-0.243
3	F	-0.243
4	I	0.211
5	I	0.211

	x	y	z	Total
	0.000	0.000	-0.751	0.751
CHELPG
AIM
ESP

<r²>	501.203
(<r²>)^1/2	22.388

All results from a given calculation for CF2I2 (difluorodiiodomethane)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CF₂I₂ (difluorodiiodomethane)