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	hartrees
Energy at 0K	-13879.895006
Energy at 298.15K
HF Energy	-13879.895006
Nuclear repulsion energy	614.812420

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	3168	3037	0.41	80.65	0.08	0.15
2	A₁	1434	1375	0.01	19.30	0.53	0.69
3	A₁	497	476	0.29	18.96	0.10	0.19
4	A₁	118	113	0.03	6.01	0.42	0.59
5	A₂	1095	1050	0.00	3.59	0.75	0.86
6	B₁	3256	3121	2.95	48.68	0.75	0.86
7	B₁	733	702	11.22	1.43	0.75	0.86
8	B₂	1175	1126	111.47	0.12	0.75	0.86
9	B₂	594	569	54.58	8.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.044
I2	0.000	1.815	-0.090
I3	0.000	-1.815	-0.090
H4	-0.892	0.000	1.656
H5	0.892	0.000	1.656

	C1	I2	I3	H4	H5
C1		2.1406	2.1406	1.0813	1.0813
I2	2.1406		3.6305	2.6720	2.6720
I3	2.1406	3.6305		2.6720	2.6720
H4	1.0813	2.6720	2.6720		1.7831
H5	1.0813	2.6720	2.6720	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.988	I2	C1	H4	107.450
I2	C1	H5	107.450	I3	C1	H4	107.450
I3	C1	H5	107.450	H4	C1	H5	111.084

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B1B95/6-311G*

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	-0.812
2	I	0.088
3	I	0.088
4	H	0.319
5	H	0.319

	x	y	z	Total
	0.000	0.000	1.323	1.323
CHELPG
AIM
ESP

<r²>	402.934
(<r²>)^1/2	20.073

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)