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	hartrees
Energy at 0K	-61.349906
Energy at 298.15K
HF Energy	-61.349906
Nuclear repulsion energy	39.273828

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	3346	3013	10.10	149.92	0.07	0.12
2	A₁	1564	1408	1.46	32.73	0.48	0.65
3	A₁	501	451	0.87	55.84	0.12	0.21
4	A₁	129	116	0.01	12.13	0.58	0.73
5	A₂	1203	1083	0.00	14.79	0.75	0.86
6	B₁	3451	3107	0.25	84.48	0.75	0.86
7	B₁	812	731	18.10	10.98	0.75	0.86
8	B₂	1305	1175	165.54	6.01	0.75	0.86
9	B₂	612	551	71.44	34.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.063
I2	0.000	1.837	-0.092
I3	0.000	-1.837	-0.092
H4	-0.886	0.000	1.667
H5	0.886	0.000	1.667

	C1	I2	I3	H4	H5
C1		2.1693	2.1693	1.0723	1.0723
I2	2.1693		3.6732	2.6926	2.6926
I3	2.1693	3.6732		2.6926	2.6926
H4	1.0723	2.6926	2.6926		1.7718
H5	1.0723	2.6926	2.6926	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.699	I2	C1	H4	107.447
I2	C1	H5	107.447	I3	C1	H4	107.447
I3	C1	H5	107.447	H4	C1	H5	111.415

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: HF/SDD

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	-0.956
2	I	0.171
3	I	0.171
4	H	0.307
5	H	0.307

	x	y	z	Total
	0.000	0.000	1.429	1.429
CHELPG
AIM
ESP

<r²>	91.167
(<r²>)^1/2	9.548

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)