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	hartrees
Energy at 0K	-62.124853
Energy at 298.15K
HF Energy	-62.124853
Nuclear repulsion energy	38.871320

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	3161	3039	4.11	126.15	0.05	0.10
2	A₁	1428	1373	0.05	24.06	0.52	0.69
3	A₁	466	448	0.65	25.42	0.13	0.24
4	A₁	119	114	0.03	12.40	0.59	0.74
5	A₂	1094	1052	0.00	13.60	0.75	0.86
6	B₁	3266	3140	0.01	66.24	0.75	0.86
7	B₁	748	719	19.45	10.31	0.75	0.86
8	B₂	1197	1150	100.83	0.01	0.75	0.86
9	B₂	541	520	102.22	8.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.069
I2	0.000	1.856	-0.092
I3	0.000	-1.856	-0.092
H4	-0.903	0.000	1.675
H5	0.903	0.000	1.675

	C1	I2	I3	H4	H5
C1		2.1894	2.1894	1.0876	1.0876
I2	2.1894		3.7126	2.7174	2.7174
I3	2.1894	3.7126		2.7174	2.7174
H4	1.0876	2.7174	2.7174		1.8059
H5	1.0876	2.7174	2.7174	1.8059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.956	I2	C1	H4	107.192
I2	C1	H5	107.192	I3	C1	H4	107.192
I3	C1	H5	107.192	H4	C1	H5	112.243

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B3LYP/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	-0.907
2	I	0.131
3	I	0.131
4	H	0.323
5	H	0.323

	x	y	z	Total
	0.000	0.000	1.325	1.325
CHELPG
AIM
ESP

<r²>	91.929
(<r²>)^1/2	9.588

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)