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	hartrees
Energy at 0K	-13878.651525
Energy at 298.15K
HF Energy	-13878.651525
Nuclear repulsion energy	612.744625

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	3154	3154	0.77	78.91	0.08	0.15
2	A₁	1448	1448	0.05	20.17	0.52	0.68
3	A₁	500	500	0.25	20.57	0.11	0.19
4	A₁	122	122	0.02	5.34	0.42	0.59
5	A₂	1109	1109	0.00	3.82	0.75	0.86
6	B₁	3238	3238	2.47	49.24	0.75	0.86
7	B₁	739	739	11.32	1.36	0.75	0.86
8	B₂	1195	1195	107.48	0.53	0.75	0.86
9	B₂	609	609	40.85	10.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.046
I2	0.000	1.822	-0.091
I3	0.000	-1.822	-0.091
H4	-0.891	0.000	1.662
H5	0.891	0.000	1.662

	C1	I2	I3	H4	H5
C1		2.1471	2.1471	1.0839	1.0839
I2	2.1471		3.6434	2.6807	2.6807
I3	2.1471	3.6434		2.6807	2.6807
H4	1.0839	2.6807	2.6807		1.7829
H5	1.0839	2.6807	2.6807	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.084	I2	C1	H4	107.521
I2	C1	H5	107.521	I3	C1	H4	107.521
I3	C1	H5	107.521	H4	C1	H5	110.668

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: wB97X-D/6-311G*

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	-0.807
2	I	0.089
3	I	0.089
4	H	0.314
5	H	0.314

	x	y	z	Total
	0.000	0.000	1.325	1.325
CHELPG
AIM
ESP

<r²>	405.701
(<r²>)^1/2	20.142

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)