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	hartrees
Energy at 0K	-1554.066765
Energy at 298.15K
HF Energy	-1554.066765
Nuclear repulsion energy	561.062469

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	733	700	96.25	20.58	0.37	0.54
2	A₁	361	345	0.02	13.16	0.01	0.01
3	A₁	210	201	0.01	8.64	0.20	0.34
4	A₁	112	107	0.08	2.92	0.60	0.75
5	A₂	157	150	0.00	2.29	0.75	0.86
6	B₁	663	633	77.22	21.71	0.75	0.86
7	B₁	196	187	0.10	4.31	0.75	0.86
8	B₂	762	728	90.89	2.25	0.75	0.86
9	B₂	232	221	0.48	2.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.659
Cl2	0.000	1.442	1.684
Cl3	0.000	-1.442	1.684
I4	1.769	0.000	-0.577
I5	-1.769	0.000	-0.577

	C1	Cl2	Cl3	I4	I5
C1		1.7696	1.7696	2.1580	2.1580
Cl2	1.7696		2.8843	3.2130	3.2130
Cl3	1.7696	2.8843		3.2130	3.2130
I4	2.1580	3.2130	3.2130		3.5379
I5	2.1580	3.2130	3.2130	3.5379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.167	Cl2	C1	I4	109.386
Cl2	C1	I5	109.386	Cl3	C1	I4	109.386
Cl3	C1	I5	109.386	I4	C1	I5	110.111

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: wB97X-D/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	-0.108
2	Cl	-0.016
3	Cl	-0.016
4	I	0.070
5	I	0.070

	x	y	z	Total
	0.000	0.000	-0.605	0.605
CHELPG
AIM
ESP

<r²>	394.299
(<r²>)^1/2	19.857

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)