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	hartrees
Energy at 0K	-1553.461950
Energy at 298.15K
HF Energy	-1552.813108
Nuclear repulsion energy	559.411634

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	703	703	106.59	17.47	0.38	0.55
2	A₁	353	353	0.00	13.05	0.01	0.02
3	A₁	205	205	0.02	9.24	0.20	0.33
4	A₁	110	110	0.08	3.22	0.60	0.75
5	A₂	155	155	0.00	2.43	0.75	0.86
6	B₁	624	624	94.94	18.85	0.75	0.86
7	B₁	192	192	0.00	4.81	0.75	0.86
8	B₂	736	736	95.70	2.10	0.75	0.86
9	B₂	228	228	0.45	3.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
Cl2	0.000	1.445	1.690
Cl3	0.000	-1.445	1.690
I4	1.774	0.000	-0.580
I5	-1.774	0.000	-0.580

	C1	Cl2	Cl3	I4	I5
C1		1.7708	1.7708	2.1683	2.1683
Cl2	1.7708		2.8908	3.2231	3.2231
Cl3	1.7708	2.8908		3.2231	3.2231
I4	2.1683	3.2231	3.2231		3.5480
I5	2.1683	3.2231	3.2231	3.5480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.418	Cl2	C1	I4	109.402
Cl2	C1	I5	109.402	Cl3	C1	I4	109.402
Cl3	C1	I5	109.402	I4	C1	I5	109.801

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B2PLYP=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)