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	hartrees
Energy at 0K	-13877.095615
Energy at 298.15K
HF Energy	-13877.095615
Nuclear repulsion energy	606.120719

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	3072	3044	0.02	86.21	0.07	0.13
2	A₁	1359	1346	0.00	21.63	0.51	0.68
3	A₁	469	465	0.22	16.52	0.10	0.18
4	A₁	113	112	0.02	8.08	0.40	0.58
5	A₂	1030	1021	0.00	2.92	0.75	0.86
6	B₁	3160	3132	3.74	48.26	0.75	0.86
7	B₁	700	693	10.25	1.33	0.75	0.86
8	B₂	1110	1100	103.41	0.02	0.75	0.86
9	B₂	536	531	79.57	5.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.050
I2	0.000	1.843	-0.091
I3	0.000	-1.843	-0.091
H4	-0.905	0.000	1.661
H5	0.905	0.000	1.661

	C1	I2	I3	H4	H5
C1		2.1679	2.1679	1.0916	1.0916
I2	2.1679		3.6867	2.6991	2.6991
I3	2.1679	3.6867		2.6991	2.6991
H4	1.0916	2.6991	2.6991		1.8093
H5	1.0916	2.6991	2.6991	1.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.490	I2	C1	H4	107.129
I2	C1	H5	107.129	I3	C1	H4	107.129
I3	C1	H5	107.129	H4	C1	H5	111.941

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBEPBE/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	-0.580
2	I	0.062
3	I	0.062
4	H	0.228
5	H	0.228

	x	y	z	Total
	0.000	0.000	1.290	1.290
CHELPG
AIM
ESP

<r²>	414.166
(<r²>)^1/2	20.351

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)