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	hartrees
Energy at 0K	-13879.218981
Energy at 298.15K
HF Energy	-13879.218981
Nuclear repulsion energy	612.785184

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	3166	3021	0.40	78.89	0.08	0.15
2	A₁	1436	1371	0.02	19.74	0.52	0.68
3	A₁	496	473	0.31	18.51	0.10	0.19
4	A₁	119	113	0.03	6.16	0.41	0.59
5	A₂	1098	1048	0.00	3.55	0.75	0.86
6	B₁	3254	3106	3.12	47.26	0.75	0.86
7	B₁	736	702	11.49	1.44	0.75	0.86
8	B₂	1180	1126	112.54	0.16	0.75	0.86
9	B₂	590	563	57.30	8.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.045
I2	0.000	1.822	-0.090
I3	0.000	-1.822	-0.090
H4	-0.893	0.000	1.657
H5	0.893	0.000	1.657

	C1	I2	I3	H4	H5
C1		2.1465	2.1465	1.0827	1.0827
I2	2.1465		3.6439	2.6776	2.6776
I3	2.1465	3.6439		2.6776	2.6776
H4	1.0827	2.6776	2.6776		1.7859
H5	1.0827	2.6776	2.6776	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.159	I2	C1	H4	107.396
I2	C1	H5	107.396	I3	C1	H4	107.396
I3	C1	H5	107.396	H4	C1	H5	111.135

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: mPW1PW91/6-311G*

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	-0.815
2	I	0.086
3	I	0.086
4	H	0.321
5	H	0.321

	x	y	z	Total
	0.000	0.000	1.352	1.352
CHELPG
AIM
ESP

<r²>	405.583
(<r²>)^1/2	20.139

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)