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	hartrees
Energy at 0K	-1550.161202
Energy at 298.15K
HF Energy	-1550.161202
Nuclear repulsion energy	554.160210

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	677	677	122.28	16.15	0.34	0.51
2	A₁	346	346	0.00	14.74	0.01	0.02
3	A₁	199	199	0.10	11.41	0.17	0.28
4	A₁	107	107	0.09	3.96	0.55	0.71
5	A₂	152	152	0.00	2.58	0.75	0.86
6	B₁	597	597	109.74	17.83	0.75	0.86
7	B₁	186	186	0.08	5.55	0.75	0.86
8	B₂	707	707	108.74	1.63	0.75	0.86
9	B₂	224	224	0.54	3.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.676
Cl2	0.000	1.453	1.704
Cl3	0.000	-1.453	1.704
I4	1.797	0.000	-0.585
I5	-1.797	0.000	-0.585

	C1	Cl2	Cl3	I4	I5
C1		1.7800	1.7800	2.1954	2.1954
Cl2	1.7800		2.9061	3.2529	3.2529
Cl3	1.7800	2.9061		3.2529	3.2529
I4	2.1954	3.2529	3.2529		3.5942
I5	2.1954	3.2529	3.2529	3.5942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.433	Cl2	C1	I4	109.377
Cl2	C1	I5	109.377	Cl3	C1	I4	109.377
Cl3	C1	I5	109.377	I4	C1	I5	109.887

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B3LYP/cc-pVTZ-PP

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	-0.211
2	Cl	-0.013
3	Cl	-0.013
4	I	0.119
5	I	0.119

	x	y	z	Total
	0.000	0.000	-0.476	0.476
CHELPG
AIM
ESP

<r²>	403.709
(<r²>)^1/2	20.093

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B3LYP/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)