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	hartrees
Energy at 0K	-635.747993
Energy at 298.15K
HF Energy	-635.747993
Nuclear repulsion energy	189.639131

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	3084	3042	0.26	94.97	0.05	0.10
2	A₁	1376	1357	0.55	21.75	0.49	0.66
3	A₁	465	458	0.30	18.34	0.09	0.16
4	A₁	112	111	0.01	6.81	0.37	0.54
5	A₂	1026	1012	0.00	0.65	0.75	0.86
6	B₁	3179	3135	2.59	44.25	0.75	0.86
7	B₁	706	696	7.36	0.88	0.75	0.86
8	B₂	1108	1093	105.26	1.30	0.75	0.86
9	B₂	524	517	81.04	5.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.053
I2	0.000	1.831	-0.091
I3	0.000	-1.831	-0.091
H4	-0.903	0.000	1.656
H5	0.903	0.000	1.656

	C1	I2	I3	H4	H5
C1		2.1596	2.1596	1.0853	1.0853
I2	2.1596		3.6629	2.6872	2.6872
I3	2.1596	3.6629		2.6872	2.6872
H4	1.0853	2.6872	2.6872		1.8052
H5	1.0853	2.6872	2.6872	1.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.003	I2	C1	H4	107.114
I2	C1	H5	107.114	I3	C1	H4	107.114
I3	C1	H5	107.114	H4	C1	H5	112.531

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B97D3/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	-0.317
2	I	-0.015
3	I	-0.015
4	H	0.174
5	H	0.174

	x	y	z	Total
	0.000	0.000	1.156	1.156
CHELPG
AIM
ESP

<r²>	219.075
(<r²>)^1/2	14.801

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)