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	hartrees
Energy at 0K	-14735.649666
Energy at 298.15K
HF Energy	-14735.649666
Nuclear repulsion energy	1249.437627

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	693	665	112.80	18.18	0.72	0.84
2	A₁	332	319	0.05	21.96	0.01	0.02
3	A₁	204	196	0.49	12.11	0.32	0.49
4	A₁	115	110	0.04	6.13	0.67	0.80
5	A₂	152	146	0.00	5.30	0.75	0.86
6	B₁	679	651	92.53	20.39	0.75	0.86
7	B₁	192	184	1.09	7.89	0.75	0.86
8	B₂	684	656	109.93	12.16	0.75	0.86
9	B₂	228	218	0.02	7.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
Cl2	0.000	1.495	1.733
Cl3	0.000	-1.495	1.733
I4	1.816	0.000	-0.590
I5	-1.816	0.000	-0.590

	C1	Cl2	Cl3	I4	I5
C1		1.8709	1.8709	2.1764	2.1764
Cl2	1.8709		2.9904	3.3065	3.3065
Cl3	1.8709	2.9904		3.3065	3.3065
I4	2.1764	3.3065	3.3065		3.6329
I5	2.1764	3.3065	3.3065	3.6329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	106.107	Cl2	C1	I4	109.336
Cl2	C1	I5	109.336	Cl3	C1	I4	109.336
Cl3	C1	I5	109.336	I4	C1	I5	113.148

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	-0.926
2	Cl	0.121
3	Cl	0.121
4	I	0.342
5	I	0.342

	x	y	z	Total
	0.000	0.000	-1.637	1.637
CHELPG
AIM
ESP

<r²>	621.803
(<r²>)^1/2	24.936

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)