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	hartrees
Energy at 0K	-1554.112847
Energy at 298.15K
HF Energy	-1554.112847
Nuclear repulsion energy	560.331953

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	705	705	117.61	18.28	0.33	0.50
2	A₁	356	356	0.02	13.37	0.01	0.02
3	A₁	204	204	0.06	9.67	0.19	0.32
4	A₁	108	108	0.07	3.41	0.59	0.74
5	A₂	153	153	0.00	2.45	0.75	0.86
6	B₁	617	617	104.56	19.12	0.75	0.86
7	B₁	190	190	0.03	5.03	0.75	0.86
8	B₂	743	743	105.26	1.43	0.75	0.86
9	B₂	227	227	0.39	3.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.673
Cl2	0.000	1.441	1.689
Cl3	0.000	-1.441	1.689
I4	1.772	0.000	-0.580
I5	-1.772	0.000	-0.580

	C1	Cl2	Cl3	I4	I5
C1		1.7624	1.7624	2.1700	2.1700
Cl2	1.7624		2.8814	3.2186	3.2186
Cl3	1.7624	2.8814		3.2186	3.2186
I4	2.1700	3.2186	3.2186		3.5432
I5	2.1700	3.2186	3.2186	3.5432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.661	Cl2	C1	I4	109.428
Cl2	C1	I5	109.428	Cl3	C1	I4	109.428
Cl3	C1	I5	109.428	I4	C1	I5	109.452

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B3PW91/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	-0.023
2	Cl	-0.022
3	Cl	-0.022
4	I	0.033
5	I	0.033

	x	y	z	Total
	0.000	0.000	-0.398	0.398
CHELPG
AIM
ESP

<r²>	395.205
(<r²>)^1/2	19.880

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)