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	hartrees
Energy at 0K	-1553.496615
Energy at 298.15K
HF Energy	-1553.496615
Nuclear repulsion energy	556.071268

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	662	662	133.93	13.54	0.32	0.49
2	A₁	343	343	0.07	13.79	0.01	0.02
3	A₁	195	195	0.30	10.59	0.18	0.31
4	A₁	103	103	0.08	4.08	0.58	0.73
5	A₂	146	146	0.00	2.75	0.75	0.86
6	B₁	568	568	127.73	14.32	0.75	0.86
7	B₁	181	181	0.38	5.75	0.75	0.86
8	B₂	701	701	117.70	0.96	0.75	0.86
9	B₂	218	218	0.45	3.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.685
Cl2	0.000	1.450	1.702
Cl3	0.000	-1.450	1.702
I4	1.786	0.000	-0.585
I5	-1.786	0.000	-0.585

	C1	Cl2	Cl3	I4	I5
C1		1.7712	1.7712	2.1912	2.1912
Cl2	1.7712		2.9000	3.2437	3.2437
Cl3	1.7712	2.9000		3.2437	3.2437
I4	2.1912	3.2437	3.2437		3.5717
I5	2.1912	3.2437	3.2437	3.5717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.905	Cl2	C1	I4	109.437
Cl2	C1	I5	109.437	Cl3	C1	I4	109.437
Cl3	C1	I5	109.437	I4	C1	I5	109.172

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.019
2	Cl	-0.016
3	Cl	-0.016
4	I	0.025
5	I	0.025

	x	y	z	Total
	0.000	0.000	-0.273	0.273
CHELPG
AIM
ESP

<r²>	400.786
(<r²>)^1/2	20.020

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)