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	hartrees
Energy at 0K	-13820.180000
Energy at 298.15K
HF Energy	-13820.180000
Nuclear repulsion energy	588.551372

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	3082	3065	1.80	98.82	0.08	0.15
2	A₁	1430	1422	0.02	32.31	0.65	0.79
3	A₁	444	442	0.85	16.96	0.17	0.29
4	A₁	111	110	0.00	11.71	0.47	0.64
5	A₂	1056	1050	0.00	15.08	0.75	0.86
6	B₁	3173	3155	0.03	60.44	0.75	0.86
7	B₁	712	708	13.28	5.52	0.75	0.86
8	B₂	1143	1137	119.08	0.17	0.75	0.86
9	B₂	520	517	109.49	8.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.073
I2	0.000	1.902	-0.092
I3	0.000	-1.902	-0.092
H4	-0.907	0.000	1.682
H5	0.907	0.000	1.682

	C1	I2	I3	H4	H5
C1		2.2306	2.2306	1.0921	1.0921
I2	2.2306		3.8033	2.7544	2.7544
I3	2.2306	3.8033		2.7544	2.7544
H4	1.0921	2.7544	2.7544		1.8140
H5	1.0921	2.7544	2.7544	1.8140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.977	I2	C1	H4	106.925
I2	C1	H5	106.925	I3	C1	H4	106.925
I3	C1	H5	106.925	H4	C1	H5	112.305

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: BLYP/3-21G

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	-0.851
2	I	0.152
3	I	0.152
4	H	0.273
5	H	0.273

	x	y	z	Total
	0.000	0.000	1.342	1.342
CHELPG
AIM
ESP

<r²>	437.759
(<r²>)^1/2	20.923

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)