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	hartrees
Energy at 0K	-13878.553670
Energy at 298.15K
HF Energy	-13878.553670
Nuclear repulsion energy	610.990702

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	3144	3028	0.06	84.49	0.07	0.13
2	A₁	1407	1355	0.01	20.11	0.51	0.67
3	A₁	488	470	0.31	17.92	0.10	0.19
4	A₁	117	113	0.03	6.52	0.41	0.58
5	A₂	1073	1033	0.00	3.14	0.75	0.86
6	B₁	3233	3114	4.15	47.80	0.75	0.86
7	B₁	724	697	10.36	1.29	0.75	0.86
8	B₂	1155	1113	109.79	0.29	0.75	0.86
9	B₂	576	554	61.38	7.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.046
I2	0.000	1.828	-0.090
I3	0.000	-1.828	-0.090
H4	-0.897	0.000	1.655
H5	0.897	0.000	1.655

	C1	I2	I3	H4	H5
C1		2.1521	2.1521	1.0843	1.0843
I2	2.1521		3.6556	2.6819	2.6819
I3	2.1521	3.6556		2.6819	2.6819
H4	1.0843	2.6819	2.6819		1.7934
H5	1.0843	2.6819	2.6819	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.272	I2	C1	H4	107.265
I2	C1	H5	107.265	I3	C1	H4	107.265
I3	C1	H5	107.265	H4	C1	H5	111.584

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B3PW91/6-311G**

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	-0.582
2	I	0.061
3	I	0.061
4	H	0.229
5	H	0.229

	x	y	z	Total
	0.000	0.000	1.332	1.332
CHELPG
AIM
ESP

<r²>	407.857
(<r²>)^1/2	20.195

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)