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	hartrees
Energy at 0K	-634.656679
Energy at 298.15K
HF Energy	-634.656679
Nuclear repulsion energy	190.774919

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	3065	3065	0.00	95.37	0.05	0.10
2	A₁	1357	1357	0.10	21.03	0.50	0.67
3	A₁	479	479	0.11	16.62	0.08	0.16
4	A₁	112	112	0.01	6.31	0.37	0.54
5	A₂	1013	1013	0.00	0.75	0.75	0.86
6	B₁	3155	3155	4.51	43.85	0.75	0.86
7	B₁	698	698	7.72	0.84	0.75	0.86
8	B₂	1089	1089	89.57	0.69	0.75	0.86
9	B₂	554	554	68.25	4.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.050
I2	0.000	1.818	-0.091
I3	0.000	-1.818	-0.091
H4	-0.905	0.000	1.658
H5	0.905	0.000	1.658

	C1	I2	I3	H4	H5
C1		2.1465	2.1465	1.0900	1.0900
I2	2.1465		3.6363	2.6801	2.6801
I3	2.1465	3.6363		2.6801	2.6801
H4	1.0900	2.6801	2.6801		1.8091
H5	1.0900	2.6801	2.6801	1.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.782	I2	C1	H4	107.251
I2	C1	H5	107.251	I3	C1	H4	107.251
I3	C1	H5	107.251	H4	C1	H5	112.174

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBEPBEultrafine/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	-0.019
3	I	-0.019
4	H	0.200
5	H	0.200

	x	y	z	Total
	0.000	0.000	1.117	1.117
CHELPG
AIM
ESP

<r²>	216.779
(<r²>)^1/2	14.723

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)