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	hartrees
Energy at 0K	-14654.204173
Energy at 298.15K
HF Energy	-14654.204173
Nuclear repulsion energy	1258.619405

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	801	801	142.55	9.10	0.54	0.70
2	A₁	352	352	2.34	12.14	0.01	0.01
3	A₁	210	210	0.50	7.16	0.34	0.50
4	A₁	115	115	0.03	4.24	0.68	0.81
5	A₂	159	159	0.00	3.52	0.75	0.86
6	B₁	711	711	140.24	7.59	0.75	0.86
7	B₁	201	201	1.48	5.17	0.75	0.86
8	B₂	838	838	137.68	7.17	0.75	0.86
9	B₂	233	233	1.48	4.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.603
Cl2	0.000	1.481	1.714
Cl3	0.000	-1.481	1.714
I4	1.808	0.000	-0.584
I5	-1.808	0.000	-0.584

	C1	Cl2	Cl3	I4	I5
C1		1.8518	1.8518	2.1624	2.1624
Cl2	1.8518		2.9630	3.2776	3.2776
Cl3	1.8518	2.9630		3.2776	3.2776
I4	2.1624	3.2776	3.2776		3.6151
I5	2.1624	3.2776	3.2776	3.6151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	106.263	Cl2	C1	I4	109.227
Cl2	C1	I5	109.227	Cl3	C1	I4	109.227
Cl3	C1	I5	109.227	I4	C1	I5	113.421

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: M06-2X/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	-0.104
2	Cl	-0.099
3	Cl	-0.099
4	I	0.151
5	I	0.151

	x	y	z	Total
	0.000	0.000	-1.618	1.618
CHELPG
AIM
ESP

<r²>	610.908
(<r²>)^1/2	24.717

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)