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	hartrees
Energy at 0K	-630.661864
Energy at 298.15K
HF Energy	-630.661864
Nuclear repulsion energy	190.145068

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	3066	3066	0.00	85.31	0.05	0.10
2	A₁	1355	1355	0.09	18.50	0.49	0.66
3	A₁	478	478	0.13	17.71	0.07	0.13
4	A₁	111	111	0.01	6.53	0.34	0.51
5	A₂	1011	1011	0.00	1.04	0.75	0.86
6	B₁	3154	3154	4.25	41.78	0.75	0.86
7	B₁	698	698	7.08	0.85	0.75	0.86
8	B₂	1087	1087	90.39	0.34	0.75	0.86
9	B₂	554	554	68.53	4.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.053
I2	0.000	1.825	-0.091
I3	0.000	-1.825	-0.091
H4	-0.905	0.000	1.660
H5	0.905	0.000	1.660

	C1	I2	I3	H4	H5
C1		2.1538	2.1538	1.0898	1.0898
I2	2.1538		3.6499	2.6860	2.6860
I3	2.1538	3.6499		2.6860	2.6860
H4	1.0898	2.6860	2.6860		1.8104
H5	1.0898	2.6860	2.6860	1.8104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.846	I2	C1	H4	107.202
I2	C1	H5	107.202	I3	C1	H4	107.202
I3	C1	H5	107.202	H4	C1	H5	112.318

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBEPBEultrafine/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	-0.313
2	I	0.011
3	I	0.011
4	H	0.146
5	H	0.146

	x	y	z	Total
	0.000	0.000	1.123	1.123
CHELPG
AIM
ESP

<r²>	218.181
(<r²>)^1/2	14.771

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBEPBEultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)