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	hartrees
Energy at 0K	-14728.222912
Energy at 298.15K
HF Energy	-14728.222912
Nuclear repulsion energy	1266.764949

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	771	696	69.87	43.70	0.59	0.74
2	A₁	371	335	0.46	19.30	0.01	0.02
3	A₁	225	203	0.46	11.09	0.20	0.33
4	A₁	118	107	0.06	3.45	0.58	0.74
5	A₂	169	153	0.00	2.66	0.75	0.86
6	B₁	740	667	41.31	43.35	0.75	0.86
7	B₁	207	187	0.80	5.18	0.75	0.86
8	B₂	770	695	70.41	17.37	0.75	0.86
9	B₂	242	218	0.32	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.659
Cl2	0.000	1.454	1.701
Cl3	0.000	-1.454	1.701
I4	1.799	0.000	-0.583
I5	-1.799	0.000	-0.583

	C1	Cl2	Cl3	I4	I5
C1		1.7887	1.7887	2.1860	2.1860
Cl2	1.7887		2.9076	3.2508	3.2508
Cl3	1.7887	2.9076		3.2508	3.2508
I4	2.1860	3.2508	3.2508		3.5976
I5	2.1860	3.2508	3.2508	3.5976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	108.729	Cl2	C1	I4	109.334
Cl2	C1	I5	109.334	Cl3	C1	I4	109.334
Cl3	C1	I5	109.334	I4	C1	I5	110.743

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: HF/3-21G*

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	-0.594
2	Cl	0.075
3	Cl	0.075
4	I	0.222
5	I	0.222

	x	y	z	Total
	0.000	0.000	-1.168	1.168
CHELPG
AIM
ESP

<r²>	606.323
(<r²>)^1/2	24.624

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)