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	hartrees
Energy at 0K	-1553.782248
Energy at 298.15K
HF Energy	-1553.782248
Nuclear repulsion energy	558.177270

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	681	681	126.87	18.14	0.36	0.53
2	A₁	347	347	0.02	14.15	0.01	0.02
3	A₁	198	198	0.09	10.30	0.19	0.32
4	A₁	104	104	0.06	3.68	0.59	0.74
5	A₂	148	148	0.00	2.60	0.75	0.86
6	B₁	599	599	113.12	19.08	0.75	0.86
7	B₁	184	184	0.05	5.45	0.75	0.86
8	B₂	714	714	113.46	1.80	0.75	0.86
9	B₂	219	219	0.34	3.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.675
Cl2	0.000	1.446	1.696
Cl3	0.000	-1.446	1.696
I4	1.778	0.000	-0.582
I5	-1.778	0.000	-0.582

	C1	Cl2	Cl3	I4	I5
C1		1.7704	1.7704	2.1773	2.1773
Cl2	1.7704		2.8925	3.2313	3.2313
Cl3	1.7704	2.8925		3.2313	3.2313
I4	2.1773	3.2313	3.2313		3.5558
I5	2.1773	3.2313	3.2313	3.5558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.552	Cl2	C1	I4	109.447
Cl2	C1	I5	109.447	Cl3	C1	I4	109.447
Cl3	C1	I5	109.447	I4	C1	I5	109.486

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: TPSSh/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	0.043
2	Cl	-0.039
3	Cl	-0.039
4	I	0.017
5	I	0.017

	x	y	z	Total
	0.000	0.000	-0.406	0.406
CHELPG
AIM
ESP

<r²>	397.932
(<r²>)^1/2	19.948

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)