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	hartrees
Energy at 0K	-14736.024123
Energy at 298.15K
HF Energy	-14736.024123
Nuclear repulsion energy	1270.382369

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	719	681	95.40	20.63	0.48	0.65
2	A₁	354	335	0.11	16.65	0.01	0.02
3	A₁	212	201	0.12	9.29	0.24	0.39
4	A₁	113	107	0.06	3.48	0.61	0.76
5	A₂	155	146	0.00	2.88	0.75	0.86
6	B₁	675	640	77.34	23.68	0.75	0.86
7	B₁	195	185	0.36	5.16	0.75	0.86
8	B₂	705	668	87.36	4.90	0.75	0.86
9	B₂	230	218	0.16	4.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.664
Cl2	0.000	1.458	1.704
Cl3	0.000	-1.458	1.704
I4	1.786	0.000	-0.584
I5	-1.786	0.000	-0.584

	C1	Cl2	Cl3	I4	I5
C1		1.7902	1.7902	2.1794	2.1794
Cl2	1.7902		2.9151	3.2481	3.2481
Cl3	1.7902	2.9151		3.2481	3.2481
I4	2.1794	3.2481	3.2481		3.5730
I5	2.1794	3.2481	3.2481	3.5730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.010	Cl2	C1	I4	109.426
Cl2	C1	I5	109.426	Cl3	C1	I4	109.426
Cl3	C1	I5	109.426	I4	C1	I5	110.109

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: M06-2X/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	-0.569
2	Cl	0.094
3	Cl	0.094
4	I	0.191
5	I	0.191

	x	y	z	Total
	0.000	0.000	-0.947	0.947
CHELPG
AIM
ESP

<r²>	601.767
(<r²>)^1/2	24.531

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)