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	hartrees
Energy at 0K	-1550.172768
Energy at 298.15K
HF Energy	-1550.172768
Nuclear repulsion energy	562.371461

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	802	727	86.75	42.68	0.45	0.62
2	A₁	381	345	0.09	16.54	0.00	0.01
3	A₁	224	203	0.13	10.58	0.19	0.31
4	A₁	121	110	0.06	3.07	0.57	0.72
5	A₂	171	155	0.00	2.03	0.75	0.86
6	B₁	723	655	64.08	43.65	0.75	0.86
7	B₁	209	189	0.38	4.72	0.75	0.86
8	B₂	838	760	82.52	8.31	0.75	0.86
9	B₂	248	225	0.39	2.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.654
Cl2	0.000	1.436	1.678
Cl3	0.000	-1.436	1.678
I4	1.768	0.000	-0.575
I5	-1.768	0.000	-0.575

	C1	Cl2	Cl3	I4	I5
C1		1.7646	1.7646	2.1534	2.1534
Cl2	1.7646		2.8730	3.2046	3.2046
Cl3	1.7646	2.8730		3.2046	3.2046
I4	2.1534	3.2046	3.2046		3.5365
I5	2.1534	3.2046	3.2046	3.5365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	108.990	Cl2	C1	I4	109.357
Cl2	C1	I5	109.357	Cl3	C1	I4	109.357
Cl3	C1	I5	109.357	I4	C1	I5	110.401

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: HF/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	0.013
2	Cl	-0.049
3	Cl	-0.049
4	I	0.042
5	I	0.042

	x	y	z	Total
	0.000	0.000	-0.642	0.642
CHELPG
AIM
ESP

<r²>	393.504
(<r²>)^1/2	19.837

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)