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	hartrees
Energy at 0K	-1554.204148
Energy at 298.15K
HF Energy	-1554.204148
Nuclear repulsion energy	562.049839

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	720	720	112.73	18.79	0.34	0.51
2	A₁	361	361	0.01	13.24	0.01	0.01
3	A₁	207	207	0.03	9.21	0.19	0.32
4	A₁	109	109	0.06	3.22	0.59	0.75
5	A₂	154	154	0.00	2.37	0.75	0.86
6	B₁	632	632	98.30	19.70	0.75	0.86
7	B₁	193	193	0.00	4.75	0.75	0.86
8	B₂	760	760	101.54	1.54	0.75	0.86
9	B₂	229	229	0.36	3.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.670
Cl2	0.000	1.437	1.684
Cl3	0.000	-1.437	1.684
I4	1.765	0.000	-0.578
I5	-1.765	0.000	-0.578

	C1	Cl2	Cl3	I4	I5
C1		1.7585	1.7585	2.1621	2.1621
Cl2	1.7585		2.8746	3.2088	3.2088
Cl3	1.7585	2.8746		3.2088	3.2088
I4	2.1621	3.2088	3.2088		3.5305
I5	2.1621	3.2088	3.2088	3.5305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.639	Cl2	C1	I4	109.431
Cl2	C1	I5	109.431	Cl3	C1	I4	109.431
Cl3	C1	I5	109.431	I4	C1	I5	109.464

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: mPW1PW91/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	-0.019
2	Cl	-0.022
3	Cl	-0.022
4	I	0.031
5	I	0.031

	x	y	z	Total
	0.000	0.000	-0.408	0.408
CHELPG
AIM
ESP

<r²>	393.046
(<r²>)^1/2	19.825

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)