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	hartrees
Energy at 0K	-14734.969756
Energy at 298.15K
HF Energy	-14734.969756
Nuclear repulsion energy	1232.055845

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	632	609	146.73	10.76	0.48	0.65
2	A₁	314	303	0.37	20.88	0.03	0.05
3	A₁	194	187	0.16	12.27	0.31	0.47
4	A₁	109	105	0.10	6.79	0.67	0.80
5	A₂	147	142	0.00	5.58	0.75	0.86
6	B₁	628	606	127.57	8.28	0.75	0.86
7	B₁	185	178	0.42	8.63	0.75	0.86
8	B₂	614	592	138.74	8.19	0.75	0.86
9	B₂	220	212	0.29	9.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
Cl2	0.000	1.515	1.754
Cl3	0.000	-1.515	1.754
I4	1.845	0.000	-0.597
I5	-1.845	0.000	-0.597

	C1	Cl2	Cl3	I4	I5
C1		1.8967	1.8967	2.2062	2.2062
Cl2	1.8967		3.0296	3.3507	3.3507
Cl3	1.8967	3.0296		3.3507	3.3507
I4	2.2062	3.3507	3.3507		3.6892
I5	2.2062	3.3507	3.3507	3.6892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	106.006	Cl2	C1	I4	109.275
Cl2	C1	I5	109.275	Cl3	C1	I4	109.275
Cl3	C1	I5	109.275	I4	C1	I5	113.466

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B3LYPultrafine/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	-0.843
2	Cl	0.097
3	Cl	0.097
4	I	0.324
5	I	0.324

	x	y	z	Total
	0.000	0.000	-1.763	1.763
CHELPG
AIM
ESP

<r²>	637.819
(<r²>)^1/2	25.255

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)