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	hartrees
Energy at 0K	-13820.324196
Energy at 298.15K
HF Energy	-13820.324196
Nuclear repulsion energy	596.111323

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	3068	3048	0.24	77.53	0.08	0.14
2	A₁	1422	1413	0.12	28.33	0.62	0.76
3	A₁	460	458	0.52	17.03	0.09	0.17
4	A₁	108	108	0.00	8.01	0.38	0.55
5	A₂	1045	1039	0.00	5.40	0.75	0.86
6	B₁	3157	3136	1.89	50.20	0.75	0.86
7	B₁	705	700	10.10	2.10	0.75	0.86
8	B₂	1128	1120	99.53	0.04	0.75	0.86
9	B₂	528	524	83.93	5.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.083
I2	0.000	1.873	-0.093
I3	0.000	-1.873	-0.093
H4	-0.909	0.000	1.691
H5	0.909	0.000	1.691

	C1	I2	I3	H4	H5
C1		2.2114	2.2114	1.0931	1.0931
I2	2.2114		3.7452	2.7412	2.7412
I3	2.2114	3.7452		2.7412	2.7412
H4	1.0931	2.7412	2.7412		1.8175
H5	1.0931	2.7412	2.7412	1.8175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.733	I2	C1	H4	107.195
I2	C1	H5	107.195	I3	C1	H4	107.195
I3	C1	H5	107.195	H4	C1	H5	112.469

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	-0.639
2	I	0.062
3	I	0.062
4	H	0.257
5	H	0.257

	x	y	z	Total
	0.000	0.000	1.159	1.159
CHELPG
AIM
ESP

<r²>	426.008
(<r²>)^1/2	20.640

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)