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	hartrees
Energy at 0K	-13819.084819
Energy at 298.15K
HF Energy	-13819.084819
Nuclear repulsion energy	602.792205

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	3170	3054	0.50	95.18	0.09	0.16
2	A₁	1477	1423	1.14	31.15	0.65	0.79
3	A₁	487	469	0.60	18.09	0.17	0.28
4	A₁	120	116	0.01	9.33	0.50	0.66
5	A₂	1118	1077	0.00	17.45	0.75	0.86
6	B₁	3259	3140	1.59	60.93	0.75	0.86
7	B₁	751	723	15.35	5.04	0.75	0.86
8	B₂	1205	1160	99.72	0.00	0.75	0.86
9	B₂	600	578	70.05	13.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.058
I2	0.000	1.854	-0.091
I3	0.000	-1.854	-0.091
H4	-0.897	0.000	1.673
H5	0.897	0.000	1.673

	C1	I2	I3	H4	H5
C1		2.1808	2.1808	1.0873	1.0873
I2	2.1808		3.7073	2.7114	2.7114
I3	2.1808	3.7073		2.7114	2.7114
H4	1.0873	2.7114	2.7114		1.7933
H5	1.0873	2.7114	2.7114	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.416	I2	C1	H4	107.338
I2	C1	H5	107.338	I3	C1	H4	107.338
I3	C1	H5	107.338	H4	C1	H5	111.104

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-1.017
2	I	0.193
3	I	0.193
4	H	0.315
5	H	0.315

	x	y	z	Total
	0.000	0.000	1.397	1.397
CHELPG
AIM
ESP

<r²>	418.398
(<r²>)^1/2	20.455

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)