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	hartrees
Energy at 0K	-13820.216134
Energy at 298.15K
HF Energy	-13820.216134
Nuclear repulsion energy	596.587110

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	3160	3049	1.30	97.60	0.09	0.16
2	A₁	1475	1423	0.12	32.22	0.65	0.79
3	A₁	468	452	0.79	19.12	0.16	0.28
4	A₁	117	113	0.01	9.80	0.49	0.66
5	A₂	1100	1062	0.00	16.85	0.75	0.86
6	B₁	3248	3134	0.50	61.67	0.75	0.86
7	B₁	740	714	13.73	5.27	0.75	0.86
8	B₂	1190	1148	118.50	0.02	0.75	0.86
9	B₂	567	547	80.25	13.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.065
I2	0.000	1.874	-0.092
I3	0.000	-1.874	-0.092
H4	-0.898	0.000	1.675
H5	0.898	0.000	1.675

	C1	I2	I3	H4	H5
C1		2.2028	2.2028	1.0854	1.0854
I2	2.2028		3.7486	2.7280	2.7280
I3	2.2028	3.7486		2.7280	2.7280
H4	1.0854	2.7280	2.7280		1.7956
H5	1.0854	2.7280	2.7280	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.616	I2	C1	H4	107.171
I2	C1	H5	107.171	I3	C1	H4	107.171
I3	C1	H5	107.171	H4	C1	H5	111.618

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B3LYP/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	-0.922
2	I	0.173
3	I	0.173
4	H	0.288
5	H	0.288

	x	y	z	Total
	0.000	0.000	1.364	1.364
CHELPG
AIM
ESP

<r²>	426.664
(<r²>)^1/2	20.656

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)