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	hartrees
Energy at 0K	-13878.350446
Energy at 298.15K
HF Energy	-13878.350446
Nuclear repulsion energy	597.107525

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	3066	3054	0.21	86.24	0.08	0.15
2	A₁	1368	1363	0.21	24.08	0.49	0.66
3	A₁	445	443	0.33	19.08	0.11	0.19
4	A₁	110	109	0.01	9.10	0.40	0.57
5	A₂	1025	1021	0.00	2.62	0.75	0.86
6	B₁	3156	3143	2.22	49.79	0.75	0.86
7	B₁	696	693	9.82	1.37	0.75	0.86
8	B₂	1110	1106	119.50	0.32	0.75	0.86
9	B₂	492	490	93.93	6.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.058
I2	0.000	1.874	-0.091
I3	0.000	-1.874	-0.091
H4	-0.905	0.000	1.663
H5	0.905	0.000	1.663

	C1	I2	I3	H4	H5
C1		2.1982	2.1982	1.0885	1.0885
I2	2.1982		3.7475	2.7215	2.7215
I3	2.1982	3.7475		2.7215	2.7215
H4	1.0885	2.7215	2.7215		1.8101
H5	1.0885	2.7215	2.7215	1.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.950	I2	C1	H4	106.886
I2	C1	H5	106.886	I3	C1	H4	106.886
I3	C1	H5	106.886	H4	C1	H5	112.506

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: BLYP/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	-0.516
2	I	0.053
3	I	0.053
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.000	0.000	1.275	1.275
CHELPG
AIM
ESP

<r²>	426.522
(<r²>)^1/2	20.652

All results from a given calculation for CH2I2 (Diiodomethane)

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

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)