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	hartrees
Energy at 0K	-1550.086143
Energy at 298.15K
HF Energy	-1550.086143
Nuclear repulsion energy	559.578962

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	732	732	98.68	17.57	0.35	0.52
2	A₁	360	360	0.02	14.15	0.01	0.02
3	A₁	210	210	0.01	9.23	0.18	0.31
4	A₁	112	112	0.07	3.09	0.58	0.73
5	A₂	157	157	0.00	2.31	0.75	0.86
6	B₁	664	664	79.23	19.75	0.75	0.86
7	B₁	195	195	0.11	4.30	0.75	0.86
8	B₂	760	760	92.23	1.91	0.75	0.86
9	B₂	231	231	0.48	3.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.660
Cl2	0.000	1.445	1.688
Cl3	0.000	-1.445	1.688
I4	1.775	0.000	-0.579
I5	-1.775	0.000	-0.579

	C1	Cl2	Cl3	I4	I5
C1		1.7734	1.7734	2.1644	2.1644
Cl2	1.7734		2.8902	3.2212	3.2212
Cl3	1.7734	2.8902		3.2212	3.2212
I4	2.1644	3.2212	3.2212		3.5498
I5	2.1644	3.2212	3.2212	3.5498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.148	Cl2	C1	I4	109.374
Cl2	C1	I5	109.374	Cl3	C1	I4	109.374
Cl3	C1	I5	109.374	I4	C1	I5	110.179

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: wB97X-D/cc-pVTZ-PP

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	-0.255
2	Cl	-0.007
3	Cl	-0.007
4	I	0.135
5	I	0.135

	x	y	z	Total
	0.000	0.000	-0.612	0.612
CHELPG
AIM
ESP

<r²>	396.450
(<r²>)^1/2	19.911

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: wB97X-D/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)