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	hartrees
Energy at 0K	-13743.193258
Energy at 298.15K
HF Energy	-13743.193258
Nuclear repulsion energy	603.540872

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	3286	3002	0.01	42.86	0.11	0.20
2	A₁	1574	1438	0.00	19.28	0.69	0.81
3	A₁	528	483	5.07	12.11	0.14	0.24
4	A₁	130	119	0.35	6.37	0.49	0.66
5	A₂	1192	1089	0.00	13.06	0.75	0.86
6	B₁	3410	3115	0.05	32.62	0.75	0.86
7	B₁	780	712	0.82	2.47	0.75	0.86
8	B₂	1260	1152	79.55	2.13	0.75	0.86
9	B₂	667	610	79.05	7.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.013
I2	0.000	1.857	-0.089
I3	0.000	-1.857	-0.089
H4	-0.897	0.000	1.660
H5	0.897	0.000	1.660

	C1	I2	I3	H4	H5
C1		2.1593	2.1593	1.1067	1.1067
I2	2.1593		3.7146	2.7044	2.7044
I3	2.1593	3.7146		2.7044	2.7044
H4	1.1067	2.7044	2.7044		1.7949
H5	1.1067	2.7044	2.7044	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	118.663	I2	C1	H4	107.366
I2	C1	H5	107.366	I3	C1	H4	107.366
I3	C1	H5	107.366	H4	C1	H5	108.369

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBEPBE/STO-3G

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	-0.304
2	I	0.036
3	I	0.036
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	1.488	1.488
CHELPG
AIM
ESP

<r²>	416.874
(<r²>)^1/2	20.417

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)