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	hartrees
Energy at 0K	-13818.944701
Energy at 298.15K
HF Energy	-13818.944701
Nuclear repulsion energy	596.503766

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	3083	3055	0.77	96.32	0.08	0.15
2	A₁	1426	1413	0.40	31.12	0.65	0.79
3	A₁	464	460	0.63	15.24	0.17	0.29
4	A₁	115	114	0.01	11.26	0.48	0.65
5	A₂	1071	1061	0.00	15.85	0.75	0.86
6	B₁	3174	3145	0.58	59.47	0.75	0.86
7	B₁	722	716	14.82	5.30	0.75	0.86
8	B₂	1153	1143	98.36	0.51	0.75	0.86
9	B₂	553	548	99.47	8.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.064
I2	0.000	1.874	-0.092
I3	0.000	-1.874	-0.092
H4	-0.907	0.000	1.679
H5	0.907	0.000	1.679

	C1	I2	I3	H4	H5
C1		2.2021	2.2021	1.0954	1.0954
I2	2.2021		3.7486	2.7331	2.7331
I3	2.2021	3.7486		2.7331	2.7331
H4	1.0954	2.7331	2.7331		1.8137
H5	1.0954	2.7331	2.7331	1.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.669	I2	C1	H4	107.125
I2	C1	H5	107.125	I3	C1	H4	107.125
I3	C1	H5	107.125	H4	C1	H5	111.761

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBEPBE/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	-0.955
2	I	0.175
3	I	0.175
4	H	0.303
5	H	0.303

	x	y	z	Total
	0.000	0.000	1.376	1.376
CHELPG
AIM
ESP

<r²>	426.624
(<r²>)^1/2	20.655

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)