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	hartrees
Energy at 0K	-13877.469578
Energy at 298.15K
HF Energy	-13877.469578
Nuclear repulsion energy	613.775858

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	3156	3028	0.01	84.57	0.07	0.13
2	A₁	1410	1353	0.04	19.20	0.52	0.68
3	A₁	498	477	0.28	17.87	0.10	0.19
4	A₁	119	114	0.03	6.06	0.41	0.59
5	A₂	1079	1035	0.00	3.20	0.75	0.86
6	B₁	3245	3113	4.86	47.67	0.75	0.86
7	B₁	728	698	10.29	1.26	0.75	0.86
8	B₂	1161	1113	105.68	0.27	0.75	0.86
9	B₂	593	569	54.54	8.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.045
I2	0.000	1.819	-0.090
I3	0.000	-1.819	-0.090
H4	-0.896	0.000	1.656
H5	0.896	0.000	1.656

	C1	I2	I3	H4	H5
C1		2.1438	2.1438	1.0845	1.0845
I2	2.1438		3.6370	2.6756	2.6756
I3	2.1438	3.6370		2.6756	2.6756
H4	1.0845	2.6756	2.6756		1.7924
H5	1.0845	2.6756	2.6756	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.049	I2	C1	H4	107.350
I2	C1	H5	107.350	I3	C1	H4	107.350
I3	C1	H5	107.350	H4	C1	H5	111.453

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBE1PBE/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	-0.591
2	I	0.064
3	I	0.064
4	H	0.232
5	H	0.232

	x	y	z	Total
	0.000	0.000	1.342	1.342
CHELPG
AIM
ESP

<r²>	404.327
(<r²>)^1/2	20.108

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)