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	hartrees
Energy at 0K	-1549.800000
Energy at 298.15K
HF Energy	-1549.800000
Nuclear repulsion energy	556.602402

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	129.85	14.79	0.34	0.50
2	A₁	346	346	0.01	15.08	0.01	0.02
3	A₁	198	198	0.08	10.80	0.17	0.30
4	A₁	104	104	0.05	3.86	0.57	0.73
5	A₂	147	147	0.00	2.64	0.75	0.86
6	B₁	600	600	115.72	16.30	0.75	0.86
7	B₁	184	184	0.04	5.33	0.75	0.86
8	B₂	710	710	115.35	1.59	0.75	0.86
9	B₂	219	219	0.34	3.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.675
Cl2	0.000	1.449	1.700
Cl3	0.000	-1.449	1.700
I4	1.785	0.000	-0.583
I5	-1.785	0.000	-0.583

	C1	Cl2	Cl3	I4	I5
C1		1.7750	1.7750	2.1836	2.1836
Cl2	1.7750		2.8988	3.2400	3.2400
Cl3	1.7750	2.8988		3.2400	3.2400
I4	2.1836	3.2400	3.2400		3.5690
I5	2.1836	3.2400	3.2400	3.5690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.482	Cl2	C1	I4	109.431
Cl2	C1	I5	109.431	Cl3	C1	I4	109.431
Cl3	C1	I5	109.431	I4	C1	I5	109.620

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: TPSSh/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	-0.221
2	Cl	-0.009
3	Cl	-0.009
4	I	0.119
5	I	0.119

	x	y	z	Total
	0.000	0.000	-0.421	0.421
CHELPG
AIM
ESP

<r²>	400.222
(<r²>)^1/2	20.006

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: TPSSh/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)