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	hartrees
Energy at 0K	-630.884738
Energy at 298.15K
HF Energy	-630.884738
Nuclear repulsion energy	192.174443

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	3151	3151	0.07	83.18	0.06	0.11
2	A₁	1429	1429	0.01	17.89	0.48	0.65
3	A₁	509	509	0.12	21.47	0.08	0.15
4	A₁	120	120	0.02	4.56	0.34	0.51
5	A₂	1075	1075	0.00	1.21	0.75	0.86
6	B₁	3236	3236	4.13	41.86	0.75	0.86
7	B₁	732	732	7.45	0.72	0.75	0.86
8	B₂	1161	1161	94.11	1.74	0.75	0.86
9	B₂	625	625	34.43	8.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.048
I2	0.000	1.803	-0.091
I3	0.000	-1.803	-0.091
H4	-0.893	0.000	1.659
H5	0.893	0.000	1.659

	C1	I2	I3	H4	H5
C1		2.1326	2.1326	1.0815	1.0815
I2	2.1326		3.6061	2.6660	2.6660
I3	2.1326	3.6061		2.6660	2.6660
H4	1.0815	2.6660	2.6660		1.7857
H5	1.0815	2.6660	2.6660	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.446	I2	C1	H4	107.540
I2	C1	H5	107.540	I3	C1	H4	107.540
I3	C1	H5	107.540	H4	C1	H5	111.287

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: wB97X-D/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	-0.314
2	I	0.013
3	I	0.013
4	H	0.144
5	H	0.144

	x	y	z	Total
	0.000	0.000	1.172	1.172
CHELPG
AIM
ESP

<r²>	214.124
(<r²>)^1/2	14.633

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: wB97X-D/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)