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	hartrees
Energy at 0K	-634.997139
Energy at 298.15K
HF Energy	-634.997139
Nuclear repulsion energy	192.227221

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	3139	3139	0.01	92.75	0.05	0.09
2	A₁	1407	1407	0.06	19.89	0.50	0.66
3	A₁	498	498	0.17	18.16	0.09	0.16
4	A₁	117	117	0.01	5.15	0.37	0.54
5	A₂	1057	1057	0.00	0.80	0.75	0.86
6	B₁	3229	3229	4.88	42.91	0.75	0.86
7	B₁	723	723	7.68	0.78	0.75	0.86
8	B₂	1137	1137	94.88	1.45	0.75	0.86
9	B₂	591	591	52.42	6.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.045
I2	0.000	1.803	-0.090
I3	0.000	-1.803	-0.090
H4	-0.896	0.000	1.652
H5	0.896	0.000	1.652

	C1	I2	I3	H4	H5
C1		2.1311	2.1311	1.0825	1.0825
I2	2.1311		3.6066	2.6632	2.6632
I3	2.1311	3.6066		2.6632	2.6632
H4	1.0825	2.6632	2.6632		1.7926
H5	1.0825	2.6632	2.6632	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.597	I2	C1	H4	107.388
I2	C1	H5	107.388	I3	C1	H4	107.388
I3	C1	H5	107.388	H4	C1	H5	111.778

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B3PW91/Def2TZVPP

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	-0.362
2	I	-0.024
3	I	-0.024
4	H	0.206
5	H	0.206

	x	y	z	Total
	0.000	0.000	1.167	1.167
CHELPG
AIM
ESP

<r²>	213.765
(<r²>)^1/2	14.621

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)