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	hartrees
Energy at 0K	-57.156192
Energy at 298.15K
HF Energy	-57.156192
Nuclear repulsion energy	76.848660

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	745	672	116.82	58.20	0.73	0.84
2	A₁	354	319	0.04	32.53	0.01	0.03
3	A₁	214	193	0.46	20.31	0.29	0.45
4	A₁	121	109	0.12	8.76	0.66	0.80
5	A₂	166	149	0.00	7.68	0.75	0.86
6	B₁	697	628	87.70	57.11	0.75	0.86
7	B₁	203	183	1.02	11.97	0.75	0.86
8	B₂	759	684	112.66	34.57	0.75	0.86
9	B₂	246	222	0.20	11.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.631
Cl2	0.000	1.495	1.726
Cl3	0.000	-1.495	1.726
I4	1.811	0.000	-0.589
I5	-1.811	0.000	-0.589

	C1	Cl2	Cl3	I4	I5
C1		1.8527	1.8527	2.1840	2.1840
Cl2	1.8527		2.9900	3.2975	3.2975
Cl3	1.8527	2.9900		3.2975	3.2975
I4	2.1840	3.2975	3.2975		3.6219
I5	2.1840	3.2975	3.2975	3.6219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	107.597	Cl2	C1	I4	109.277
Cl2	C1	I5	109.277	Cl3	C1	I4	109.277
Cl3	C1	I5	109.277	I4	C1	I5	112.032

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: HF/CEP-31G

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	-0.801
2	Cl	0.067
3	Cl	0.067
4	I	0.333
5	I	0.333

	x	y	z	Total
	0.000	0.000	-1.878	1.878
CHELPG
AIM
ESP

<r²>	169.538
(<r²>)^1/2	13.021

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)