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	hartrees
Energy at 0K	-630.715431
Energy at 298.15K
HF Energy	-630.715431
Nuclear repulsion energy	192.465616

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	3147	3147	0.00	83.96	0.05	0.10
2	A₁	1408	1408	0.01	17.19	0.49	0.65
3	A₁	506	506	0.16	19.40	0.08	0.14
4	A₁	118	118	0.02	5.01	0.34	0.51
5	A₂	1060	1060	0.00	1.08	0.75	0.86
6	B₁	3236	3236	5.42	41.27	0.75	0.86
7	B₁	727	727	7.30	0.75	0.75	0.86
8	B₂	1139	1139	92.65	0.94	0.75	0.86
9	B₂	608	608	46.89	6.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.048
I2	0.000	1.800	-0.091
I3	0.000	-1.800	-0.091
H4	-0.897	0.000	1.655
H5	0.897	0.000	1.655

	C1	I2	I3	H4	H5
C1		2.1295	2.1295	1.0830	1.0830
I2	2.1295		3.5995	2.6628	2.6628
I3	2.1295	3.5995		2.6628	2.6628
H4	1.0830	2.6628	2.6628		1.7931
H5	1.0830	2.6628	2.6628	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.381	I2	C1	H4	107.449
I2	C1	H5	107.449	I3	C1	H4	107.449
I3	C1	H5	107.449	H4	C1	H5	111.749

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBE1PBE/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	-0.323
2	I	0.009
3	I	0.009
4	H	0.152
5	H	0.152

	x	y	z	Total
	0.000	0.000	1.186	1.186
CHELPG
AIM
ESP

<r²>	213.434
(<r²>)^1/2	14.609

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBE1PBE/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)