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	hartrees
Energy at 0K	-630.708008
Energy at 298.15K
HF Energy	-630.708008
Nuclear repulsion energy	193.441188

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	3061	3061	0.83	87.82	0.05	0.10
2	A₁	1335	1335	0.25	17.86	0.51	0.67
3	A₁	505	505	0.05	16.37	0.07	0.13
4	A₁	115	115	0.01	5.78	0.35	0.52
5	A₂	1005	1005	0.00	1.30	0.75	0.86
6	B₁	3151	3151	9.35	42.18	0.75	0.86
7	B₁	698	698	7.69	0.80	0.75	0.86
8	B₂	1076	1076	70.04	0.07	0.75	0.86
9	B₂	595	595	58.54	3.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.044
I2	0.000	1.788	-0.090
I3	0.000	-1.788	-0.090
H4	-0.904	0.000	1.656
H5	0.904	0.000	1.656

	C1	I2	I3	H4	H5
C1		2.1180	2.1180	1.0915	1.0915
I2	2.1180		3.5768	2.6579	2.6579
I3	2.1180	3.5768		2.6579	2.6579
H4	1.0915	2.6579	2.6579		1.8088
H5	1.0915	2.6579	2.6579	1.8088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.207	I2	C1	H4	107.456
I2	C1	H5	107.456	I3	C1	H4	107.456
I3	C1	H5	107.456	H4	C1	H5	111.906

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: LSDA/cc-pVTZ-PP

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	-0.363
2	I	0.011
3	I	0.011
4	H	0.171
5	H	0.171

	x	y	z	Total
	0.000	0.000	1.152	1.152
CHELPG
AIM
ESP

<r²>	211.332
(<r²>)^1/2	14.537

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: LSDA/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)