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	hartrees
Energy at 0K	-13819.226268
Energy at 298.15K
HF Energy	-13819.226268
Nuclear repulsion energy	610.377118

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	3157	3030	0.01	75.42	0.08	0.14
2	A₁	1466	1407	0.36	25.99	0.62	0.77
3	A₁	506	486	0.35	17.39	0.09	0.17
4	A₁	116	112	0.01	5.65	0.39	0.56
5	A₂	1101	1057	0.00	5.77	0.75	0.86
6	B₁	3246	3116	5.52	49.86	0.75	0.86
7	B₁	739	709	11.55	1.69	0.75	0.86
8	B₂	1183	1136	79.78	0.00	0.75	0.86
9	B₂	611	586	49.79	7.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.072
I2	0.000	1.825	-0.092
I3	0.000	-1.825	-0.092
H4	-0.900	0.000	1.684
H5	0.900	0.000	1.684

	C1	I2	I3	H4	H5
C1		2.1650	2.1650	1.0881	1.0881
I2	2.1650		3.6499	2.7012	2.7012
I3	2.1650	3.6499		2.7012	2.7012
H4	1.0881	2.7012	2.7012		1.7998
H5	1.0881	2.7012	2.7012	1.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	114.898	I2	C1	H4	107.606
I2	C1	H5	107.606	I3	C1	H4	107.606
I3	C1	H5	107.606	H4	C1	H5	111.592

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: HSEh1PBE/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	-0.757
2	I	0.081
3	I	0.081
4	H	0.298
5	H	0.298

	x	y	z	Total
	0.000	0.000	1.202	1.202
CHELPG
AIM
ESP

<r²>	407.095
(<r²>)^1/2	20.177

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)