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	hartrees
Energy at 0K	-58.313580
Energy at 298.15K
HF Energy	-58.313580
Nuclear repulsion energy	76.584908

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	697	697	130.49	8.11	0.63	0.77
2	A₁	341	341	0.09	19.87	0.04	0.07
3	A₁	206	206	0.08	13.13	0.38	0.55
4	A₁	114	114	0.13	7.67	0.70	0.82
5	A₂	156	156	0.00	6.73	0.75	0.86
6	B₁	645	645	124.04	8.11	0.75	0.86
7	B₁	195	195	0.28	9.83	0.75	0.86
8	B₂	707	707	116.68	5.89	0.75	0.86
9	B₂	234	234	0.07	9.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.645
Cl2	0.000	1.505	1.734
Cl3	0.000	-1.505	1.734
I4	1.810	0.000	-0.593
I5	-1.810	0.000	-0.593

	C1	Cl2	Cl3	I4	I5
C1		1.8577	1.8577	2.1925	2.1925
Cl2	1.8577		3.0091	3.3098	3.3098
Cl3	1.8577	3.0091		3.3098	3.3098
I4	2.1925	3.3098	3.3098		3.6198
I5	2.1925	3.3098	3.3098	3.6198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	108.167	Cl2	C1	I4	109.334
Cl2	C1	I5	109.334	Cl3	C1	I4	109.334
Cl3	C1	I5	109.334	I4	C1	I5	111.282

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: wB97X-D/CEP-121G

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	-0.983
2	Cl	0.152
3	Cl	0.152
4	I	0.339
5	I	0.339

	x	y	z	Total
	0.000	0.000	-1.435	1.435
CHELPG
AIM
ESP

<r²>	169.523
(<r²>)^1/2	13.020

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)