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	hartrees
Energy at 0K	-1554.145069
Energy at 298.15K
HF Energy	-1554.145069
Nuclear repulsion energy	555.758277

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	678	678	119.82	20.39	0.35	0.52
2	A₁	348	348	0.00	13.89	0.01	0.02
3	A₁	200	200	0.11	11.01	0.18	0.31
4	A₁	107	107	0.09	3.80	0.57	0.73
5	A₂	152	152	0.00	2.55	0.75	0.86
6	B₁	596	596	108.91	21.11	0.75	0.86
7	B₁	187	187	0.10	5.73	0.75	0.86
8	B₂	710	710	106.50	1.85	0.75	0.86
9	B₂	225	225	0.55	3.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.676
Cl2	0.000	1.450	1.700
Cl3	0.000	-1.450	1.700
I4	1.790	0.000	-0.584
I5	-1.790	0.000	-0.584

	C1	Cl2	Cl3	I4	I5
C1		1.7752	1.7752	2.1889	2.1889
Cl2	1.7752		2.8996	3.2439	3.2439
Cl3	1.7752	2.8996		3.2439	3.2439
I4	2.1889	3.2439	3.2439		3.5810
I5	2.1889	3.2439	3.2439	3.5810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.506	Cl2	C1	I4	109.389
Cl2	C1	I5	109.389	Cl3	C1	I4	109.389
Cl3	C1	I5	109.389	I4	C1	I5	109.765

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B3LYPultrafine/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	-0.026
2	Cl	-0.031
3	Cl	-0.031
4	I	0.044
5	I	0.044

	x	y	z	Total
	0.000	0.000	-0.440	0.440
CHELPG
AIM
ESP

<r²>	401.445
(<r²>)^1/2	20.036

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)