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	hartrees
Energy at 0K	-14733.090657
Energy at 298.15K
HF Energy	-14732.990695
Nuclear repulsion energy	1232.030950

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	641	610	117.54	13.06	0.49	0.66
2	A₁	312	297	0.37	20.24	0.03	0.06
3	A₁	195	186	0.34	11.47	0.32	0.49
4	A₁	110	105	0.09	6.18	0.67	0.81
5	A₂	148	141	0.00	5.55	0.75	0.86
6	B₁	644	613	97.40	8.41	0.75	0.86
7	B₁	185	177	0.76	7.94	0.75	0.86
8	B₂	621	591	115.05	10.94	0.75	0.86
9	B₂	221	210	0.22	8.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
Cl2	0.000	1.518	1.755
Cl3	0.000	-1.518	1.755
I4	1.843	0.000	-0.597
I5	-1.843	0.000	-0.597

	C1	Cl2	Cl3	I4	I5
C1		1.9029	1.9029	2.2024	2.2024
Cl2	1.9029		3.0360	3.3523	3.3523
Cl3	1.9029	3.0360		3.3523	3.3523
I4	2.2024	3.3523	3.3523		3.6867
I5	2.2024	3.3523	3.3523	3.6867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	105.831	Cl2	C1	I4	109.269
Cl2	C1	I5	109.269	Cl3	C1	I4	109.269
Cl3	C1	I5	109.269	I4	C1	I5	113.639

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)