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	hartrees
Energy at 0K	-13878.347378
Energy at 298.15K
HF Energy	-13878.347378
Nuclear repulsion energy	596.931655

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	3067	3059	0.66	81.00	0.09	0.16
2	A₁	1386	1382	0.17	24.05	0.50	0.66
3	A₁	445	444	0.33	19.37	0.10	0.19
4	A₁	110	110	0.01	9.12	0.40	0.57
5	A₂	1040	1037	0.00	2.99	0.75	0.86
6	B₁	3155	3147	1.34	49.81	0.75	0.86
7	B₁	702	700	11.10	1.53	0.75	0.86
8	B₂	1124	1121	123.08	0.14	0.75	0.86
9	B₂	494	492	94.55	6.44	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	-0.903	0.000	1.666
H5	0.903	0.000	1.666

	C1	I2	I3	H4	H5
C1		2.1985	2.1985	1.0887	1.0887
I2	2.1985		3.7487	2.7233	2.7233
I3	2.1985	3.7487		2.7233	2.7233
H4	1.0887	2.7233	2.7233		1.8061
H5	1.0887	2.7233	2.7233	1.8061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.980	I2	C1	H4	106.973
I2	C1	H5	106.973	I3	C1	H4	106.973
I3	C1	H5	106.973	H4	C1	H5	112.090

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	-0.729
2	I	0.075
3	I	0.075
4	H	0.290
5	H	0.290

	x	y	z	Total
	0.000	0.000	1.290	1.290
CHELPG
AIM
ESP

<r²>	426.774
(<r²>)^1/2	20.658

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)