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	hartrees
Energy at 0K	-13820.461690
Energy at 298.15K
HF Energy	-13820.461690
Nuclear repulsion energy	604.608357

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	3181	3181	0.42	94.68	0.09	0.17
2	A₁	1494	1494	1.99	33.41	0.64	0.78
3	A₁	495	495	0.47	21.78	0.16	0.28
4	A₁	123	123	0.01	8.05	0.51	0.67
5	A₂	1134	1134	0.00	19.20	0.75	0.86
6	B₁	3263	3263	1.86	63.06	0.75	0.86
7	B₁	758	758	14.60	4.82	0.75	0.86
8	B₂	1225	1225	91.31	0.41	0.75	0.86
9	B₂	625	625	45.35	18.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.058
I2	0.000	1.847	-0.092
I3	0.000	-1.847	-0.092
H4	-0.893	0.000	1.677
H5	0.893	0.000	1.677

	C1	I2	I3	H4	H5
C1		2.1757	2.1757	1.0864	1.0864
I2	2.1757		3.6944	2.7085	2.7085
I3	2.1757	3.6944		2.7085	2.7085
H4	1.0864	2.7085	2.7085		1.7862
H5	1.0864	2.7085	2.7085	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.210	I2	C1	H4	107.508
I2	C1	H5	107.508	I3	C1	H4	107.508
I3	C1	H5	107.508	H4	C1	H5	110.588

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: wB97X-D/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	-1.025
2	I	0.202
3	I	0.202
4	H	0.311
5	H	0.311

	x	y	z	Total
	0.000	0.000	1.367	1.367
CHELPG
AIM
ESP

<r²>	415.869
(<r²>)^1/2	20.393

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)