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	hartrees
Energy at 0K	-13744.517622
Energy at 298.15K
HF Energy	-13744.517622
Nuclear repulsion energy	605.564648

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	3349	2989	0.02	44.73	0.10	0.19
2	A₁	1623	1448	0.04	20.11	0.69	0.82
3	A₁	539	481	5.31	13.91	0.14	0.24
4	A₁	134	119	0.33	5.53	0.51	0.67
5	A₂	1226	1094	0.00	14.76	0.75	0.86
6	B₁	3472	3098	0.10	34.67	0.75	0.86
7	B₁	799	713	0.65	2.38	0.75	0.86
8	B₂	1302	1162	89.37	1.17	0.75	0.86
9	B₂	692	617	64.96	9.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.014
I2	0.000	1.850	-0.089
I3	0.000	-1.850	-0.089
H4	-0.891	0.000	1.661
H5	0.891	0.000	1.661

	C1	I2	I3	H4	H5
C1		2.1541	2.1541	1.1010	1.1010
I2	2.1541		3.7006	2.6981	2.6981
I3	2.1541	3.7006		2.6981	2.6981
H4	1.1010	2.6981	2.6981		1.7816
H5	1.1010	2.6981	2.6981	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	118.398	I2	C1	H4	107.514
I2	C1	H5	107.514	I3	C1	H4	107.514
I3	C1	H5	107.514	H4	C1	H5	108.012

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B3LYP/STO-3G

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	-0.308
2	I	0.045
3	I	0.045
4	H	0.110
5	H	0.110

	x	y	z	Total
	0.000	0.000	1.445	1.445
CHELPG
AIM
ESP

<r²>	414.158
(<r²>)^1/2	20.351

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)