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	hartrees
Energy at 0K	-981.233496
Energy at 298.15K
HF Energy	-981.233496
Nuclear repulsion energy	211.026123

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	628	604	152.54	5.65	0.75	0.86
2	A₁	321	308	0.00	19.42	0.06	0.11
3	A₁	195	187	0.02	14.27	0.30	0.47
4	A₁	112	108	0.26	9.19	0.69	0.81
5	A₂	151	145	0.00	6.77	0.75	0.86
6	B₁	592	569	163.63	5.83	0.75	0.86
7	B₁	185	178	0.03	10.66	0.75	0.86
8	B₂	635	610	129.29	3.86	0.75	0.86
9	B₂	225	216	0.41	10.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.648
Cl2	0.000	1.512	1.750
Cl3	0.000	-1.512	1.750
I4	1.825	0.000	-0.598
I5	-1.825	0.000	-0.598

	C1	Cl2	Cl3	I4	I5
C1		1.8706	1.8706	2.2096	2.2096
Cl2	1.8706		3.0233	3.3359	3.3359
Cl3	1.8706	3.0233		3.3359	3.3359
I4	2.2096	3.3359	3.3359		3.6493
I5	2.2096	3.3359	3.3359	3.6493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	107.818	Cl2	C1	I4	109.404
Cl2	C1	I5	109.404	Cl3	C1	I4	109.404
Cl3	C1	I5	109.404	I4	C1	I5	111.335

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B3LYP/SDD

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	-0.705
2	Cl	0.096
3	Cl	0.096
4	I	0.256
5	I	0.256

	x	y	z	Total
	0.000	0.000	-1.334	1.334
CHELPG
AIM
ESP

<r²>	280.173
(<r²>)^1/2	16.738

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)