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	hartrees
Energy at 0K	-630.929777
Energy at 298.15K
HF Energy	-630.929777
Nuclear repulsion energy	190.012415

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	3136	3136	0.06	83.25	0.06	0.11
2	A₁	1412	1412	0.23	18.96	0.47	0.64
3	A₁	481	481	0.24	20.79	0.08	0.15
4	A₁	115	115	0.01	5.89	0.34	0.51
5	A₂	1051	1051	0.00	1.06	0.75	0.86
6	B₁	3224	3224	3.86	42.20	0.75	0.86
7	B₁	721	721	7.06	0.83	0.75	0.86
8	B₂	1138	1138	107.18	1.38	0.75	0.86
9	B₂	565	565	59.92	7.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.052
I2	0.000	1.828	-0.091
I3	0.000	-1.828	-0.091
H4	-0.896	0.000	1.655
H5	0.896	0.000	1.655

	C1	I2	I3	H4	H5
C1		2.1557	2.1557	1.0803	1.0803
I2	2.1557		3.6559	2.6819	2.6819
I3	2.1557	3.6559		2.6819	2.6819
H4	1.0803	2.6819	2.6819		1.7925
H5	1.0803	2.6819	2.6819	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.983	I2	C1	H4	107.215
I2	C1	H5	107.215	I3	C1	H4	107.215
I3	C1	H5	107.215	H4	C1	H5	112.113

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

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	-0.318
2	I	0.008
3	I	0.008
4	H	0.151
5	H	0.151

	x	y	z	Total
	0.000	0.000	1.156	1.156
CHELPG
AIM
ESP

<r²>	218.770
(<r²>)^1/2	14.791

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)