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	hartrees
Energy at 0K	-13878.372002
Energy at 298.15K
HF Energy	-13878.372002
Nuclear repulsion energy	605.728781

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	3139	3035	0.16	84.95	0.08	0.14
2	A₁	1413	1367	0.04	21.62	0.50	0.66
3	A₁	474	458	0.34	19.90	0.11	0.19
4	A₁	116	112	0.02	7.05	0.41	0.58
5	A₂	1068	1033	0.00	2.93	0.75	0.86
6	B₁	3227	3119	3.18	49.33	0.75	0.86
7	B₁	722	698	10.07	1.29	0.75	0.86
8	B₂	1156	1117	120.68	0.68	0.75	0.86
9	B₂	550	532	68.22	9.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.050
I2	0.000	1.845	-0.091
I3	0.000	-1.845	-0.091
H4	-0.896	0.000	1.658
H5	0.896	0.000	1.658

	C1	I2	I3	H4	H5
C1		2.1695	2.1695	1.0827	1.0827
I2	2.1695		3.6902	2.6953	2.6953
I3	2.1695	3.6902		2.6953	2.6953
H4	1.0827	2.6953	2.6953		1.7928
H5	1.0827	2.6953	2.6953	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.525	I2	C1	H4	107.158
I2	C1	H5	107.158	I3	C1	H4	107.158
I3	C1	H5	107.158	H4	C1	H5	111.774

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B3LYP/6-311G**

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	-0.536
2	I	0.057
3	I	0.057
4	H	0.211
5	H	0.211

	x	y	z	Total
	0.000	0.000	1.315	1.315
CHELPG
AIM
ESP

<r²>	414.956
(<r²>)^1/2	20.370

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)