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	hartrees
Energy at 0K	-634.558161
Energy at 298.15K
HF Energy	-634.558161
Nuclear repulsion energy	191.527675

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	3129	3129	0.11	95.00	0.05	0.09
2	A₁	1417	1417	0.43	19.82	0.50	0.67
3	A₁	489	489	0.29	18.74	0.09	0.16
4	A₁	113	113	0.02	5.65	0.37	0.54
5	A₂	1048	1048	0.00	0.72	0.75	0.86
6	B₁	3220	3220	3.74	44.70	0.75	0.86
7	B₁	718	718	7.02	0.82	0.75	0.86
8	B₂	1129	1129	108.54	1.49	0.75	0.86
9	B₂	573	573	61.35	6.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.050
I2	0.000	1.810	-0.091
I3	0.000	-1.810	-0.091
H4	-0.899	0.000	1.654
H5	0.899	0.000	1.654

	C1	I2	I3	H4	H5
C1		2.1398	2.1398	1.0824	1.0824
I2	2.1398		3.6204	2.6697	2.6697
I3	2.1398	3.6204		2.6697	2.6697
H4	1.0824	2.6697	2.6697		1.7973
H5	1.0824	2.6697	2.6697	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.550	I2	C1	H4	107.293
I2	C1	H5	107.293	I3	C1	H4	107.293
I3	C1	H5	107.293	H4	C1	H5	112.241

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: TPSSh/Def2TZVPP

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	-0.254
2	I	-0.043
3	I	-0.043
4	H	0.170
5	H	0.170

	x	y	z	Total
	0.000	0.000	1.186	1.186
CHELPG
AIM
ESP

<r²>	215.178
(<r²>)^1/2	14.669

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)