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	hartrees
Energy at 0K	-13876.959326
Energy at 298.15K
HF Energy	-13876.779306
Nuclear repulsion energy	608.582377

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	3164	3164	0.59	79.37	0.09	0.16
2	A₁	1449	1449	0.06	20.02	0.52	0.69
3	A₁	483	483	0.36	19.31	0.11	0.19
4	A₁	118	118	0.02	6.16	0.41	0.59
5	A₂	1097	1097	0.00	3.64	0.75	0.86
6	B₁	3250	3250	2.42	49.34	0.75	0.86
7	B₁	740	740	10.93	1.49	0.75	0.86
8	B₂	1186	1186	120.12	0.35	0.75	0.86
9	B₂	573	573	54.23	9.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.053
I2	0.000	1.835	-0.091
I3	0.000	-1.835	-0.091
H4	-0.894	0.000	1.663
H5	0.894	0.000	1.663

	C1	I2	I3	H4	H5
C1		2.1621	2.1621	1.0822	1.0822
I2	2.1621		3.6696	2.6911	2.6911
I3	2.1621	3.6696		2.6911	2.6911
H4	1.0822	2.6911	2.6911		1.7877
H5	1.0822	2.6911	2.6911	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.121	I2	C1	H4	107.353
I2	C1	H5	107.353	I3	C1	H4	107.353
I3	C1	H5	107.353	H4	C1	H5	111.364

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B2PLYP/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	-0.766
2	I	0.079
3	I	0.079
4	H	0.304
5	H	0.304

	x	y	z	Total
	0.000	0.000	1.349	1.349
CHELPG
AIM
ESP

<r²>	411.159
(<r²>)^1/2	20.277

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)