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	hartrees
Energy at 0K	-13828.103715
Energy at 298.15K
HF Energy	-13828.103715
Nuclear repulsion energy	593.247702

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	3101	3049	2.14	100.75	0.08	0.15
2	A₁	1437	1412	0.00	30.50	0.65	0.79
3	A₁	452	444	0.98	17.13	0.17	0.28
4	A₁	114	112	0.01	11.32	0.47	0.64
5	A₂	1073	1054	0.00	14.94	0.75	0.86
6	B₁	3198	3144	0.01	61.77	0.75	0.86
7	B₁	725	713	13.96	5.41	0.75	0.86
8	B₂	1159	1140	114.72	0.14	0.75	0.86
9	B₂	527	518	109.52	9.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.072
I2	0.000	1.885	-0.092
I3	0.000	-1.885	-0.092
H4	-0.906	0.000	1.678
H5	0.906	0.000	1.678

	C1	I2	I3	H4	H5
C1		2.2155	2.2155	1.0906	1.0906
I2	2.2155		3.7700	2.7405	2.7405
I3	2.2155	3.7700		2.7405	2.7405
H4	1.0906	2.7405	2.7405		1.8125
H5	1.0906	2.7405	2.7405	1.8125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.608	I2	C1	H4	106.996
I2	C1	H5	106.996	I3	C1	H4	106.996
I3	C1	H5	106.996	H4	C1	H5	112.395

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B97D3/3-21G

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	-0.899
2	I	0.158
3	I	0.158
4	H	0.292
5	H	0.292

	x	y	z	Total
	0.000	0.000	1.396	1.396
CHELPG
AIM
ESP

<r²>	430.667
(<r²>)^1/2	20.753

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)