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	hartrees
Energy at 0K	-14735.556745
Energy at 298.15K
HF Energy	-14735.556745
Nuclear repulsion energy	1267.618885

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	717	679	87.87	14.85	0.52	0.68
2	A₁	357	339	0.19	14.54	0.02	0.03
3	A₁	213	202	0.19	8.55	0.23	0.37
4	A₁	111	105	0.08	3.07	0.62	0.77
5	A₂	158	150	0.00	2.79	0.75	0.86
6	B₁	689	653	64.26	16.88	0.75	0.86
7	B₁	197	187	0.39	4.75	0.75	0.86
8	B₂	717	680	84.89	4.14	0.75	0.86
9	B₂	229	217	0.35	3.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.660
Cl2	0.000	1.461	1.705
Cl3	0.000	-1.461	1.705
I4	1.792	0.000	-0.584
I5	-1.792	0.000	-0.584

	C1	Cl2	Cl3	I4	I5
C1		1.7965	1.7965	2.1816	2.1816
Cl2	1.7965		2.9228	3.2539	3.2539
Cl3	1.7965	2.9228		3.2539	3.2539
I4	2.1816	3.2539	3.2539		3.5835
I5	2.1816	3.2539	3.2539	3.5835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	108.874	Cl2	C1	I4	109.379
Cl2	C1	I5	109.379	Cl3	C1	I4	109.379
Cl3	C1	I5	109.379	I4	C1	I5	110.428

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: wB97X-D/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	-0.586
2	Cl	0.090
3	Cl	0.090
4	I	0.203
5	I	0.203

	x	y	z	Total
	0.000	0.000	-1.069	1.069
CHELPG
AIM
ESP

<r²>	604.130
(<r²>)^1/2	24.579

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)