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	hartrees
Energy at 0K	-14655.589351
Energy at 298.15K
HF Energy	-14655.589351
Nuclear repulsion energy	1253.786200

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	792	700	157.24	7.35	0.35	0.52
2	A₁	354	312	1.23	12.32	0.01	0.02
3	A₁	209	185	0.49	6.78	0.36	0.53
4	A₁	117	104	0.00	4.39	0.68	0.81
5	A₂	156	138	0.00	3.56	0.75	0.86
6	B₁	729	644	155.52	4.29	0.75	0.86
7	B₁	199	176	1.36	5.19	0.75	0.86
8	B₂	814	719	149.12	5.65	0.75	0.86
9	B₂	236	208	0.88	5.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.603
Cl2	0.000	1.487	1.721
Cl3	0.000	-1.487	1.721
I4	1.815	0.000	-0.586
I5	-1.815	0.000	-0.586

	C1	Cl2	Cl3	I4	I5
C1		1.8600	1.8600	2.1696	2.1696
Cl2	1.8600		2.9732	3.2901	3.2901
Cl3	1.8600	2.9732		3.2901	3.2901
I4	2.1696	3.2901	3.2901		3.6297
I5	2.1696	3.2901	3.2901	3.6297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl2	C1	Cl3	106.120	Cl2	C1	I4	109.229
Cl2	C1	I5	109.229	Cl3	C1	I4	109.229
Cl3	C1	I5	109.229	I4	C1	I5	113.540

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: B1B95/STO-3G

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	-0.091
2	Cl	-0.097
3	Cl	-0.097
4	I	0.142
5	I	0.142

	x	y	z	Total
	0.000	0.000	-1.555	1.555
CHELPG
AIM
ESP

<r²>	615.202
(<r²>)^1/2	24.803

All results from a given calculation for CCl2I2 (dichlorodiiodomethane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CCl₂I₂ (dichlorodiiodomethane)