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	hartrees
Energy at 0K	-58.292498
Energy at 298.15K
HF Energy	-58.292498
Nuclear repulsion energy	75.651292

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	634	614	176.44	10.84	0.75	0.86
2	A₁	321	311	0.00	23.16	0.04	0.09
3	A₁	192	186	0.05	17.07	0.33	0.50
4	A₁	109	106	0.23	9.50	0.68	0.81
5	A₂	148	143	0.00	8.49	0.75	0.86
6	B₁	591	572	174.58	13.22	0.75	0.86
7	B₁	184	178	0.05	12.68	0.75	0.86
8	B₂	646	626	152.82	5.43	0.75	0.86
9	B₂	225	217	0.59	13.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.649
Cl2	0.000	1.524	1.755
Cl3	0.000	-1.524	1.755
I4	1.832	0.000	-0.600
I5	-1.832	0.000	-0.600

	C1	Cl2	Cl3	I4	I5
C1		1.8832	1.8832	2.2166	2.2166
Cl2	1.8832		3.0476	3.3500	3.3500
Cl3	1.8832	3.0476		3.3500	3.3500
I4	2.2166	3.3500	3.3500		3.6637
I5	2.2166	3.3500	3.3500	3.6637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	108.027	Cl2	C1	I4	109.321
Cl2	C1	I5	109.321	Cl3	C1	I4	109.321
Cl3	C1	I5	109.321	I4	C1	I5	111.461

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B3LYP/CEP-31G

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	-0.761
2	Cl	0.091
3	Cl	0.091
4	I	0.290
5	I	0.290

	x	y	z	Total
	0.000	0.000	-1.483	1.483
CHELPG
AIM
ESP

<r²>	172.733
(<r²>)^1/2	13.143

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)