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	hartrees
Energy at 0K	-13868.668454
Energy at 298.15K
HF Energy	-13868.668454
Nuclear repulsion energy	617.021046

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	3017	0.27	80.50	0.08	0.15
2	A₁	1362	1340	1.03	21.08	0.53	0.69
3	A₁	497	489	0.08	15.59	0.10	0.18
4	A₁	116	114	0.02	7.14	0.41	0.58
5	A₂	1049	1032	0.00	3.74	0.75	0.86
6	B₁	3153	3101	7.43	47.64	0.75	0.86
7	B₁	710	698	13.20	1.33	0.75	0.86
8	B₂	1123	1105	82.58	0.25	0.75	0.86
9	B₂	580	570	70.48	4.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.039
I2	0.000	1.808	-0.090
I3	0.000	-1.808	-0.090
H4	-0.901	0.000	1.658
H5	0.901	0.000	1.658

	C1	I2	I3	H4	H5
C1		2.1319	2.1319	1.0931	1.0931
I2	2.1319		3.6161	2.6717	2.6717
I3	2.1319	3.6161		2.6717	2.6717
H4	1.0931	2.6717	2.6717		1.8021
H5	1.0931	2.6717	2.6717	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.009	I2	C1	H4	107.457
I2	C1	H5	107.457	I3	C1	H4	107.457
I3	C1	H5	107.457	H4	C1	H5	111.033

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: LSDA/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	-0.871
2	I	0.100
3	I	0.100
4	H	0.336
5	H	0.336

	x	y	z	Total
	0.000	0.000	1.341	1.341
CHELPG
AIM
ESP

<r²>	400.250
(<r²>)^1/2	20.006

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)