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	hartrees
Energy at 0K	-634.965909
Energy at 298.15K
HF Energy	-634.965909
Nuclear repulsion energy	192.856998

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	3155	3155	0.00	91.89	0.05	0.09
2	A₁	1415	1415	0.03	19.30	0.50	0.67
3	A₁	505	505	0.17	18.48	0.09	0.16
4	A₁	118	118	0.01	4.84	0.37	0.54
5	A₂	1065	1065	0.00	0.80	0.75	0.86
6	B₁	3245	3245	5.23	42.53	0.75	0.86
7	B₁	728	728	7.70	0.75	0.75	0.86
8	B₂	1145	1145	93.45	1.54	0.75	0.86
9	B₂	604	604	47.89	6.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.045
I2	0.000	1.796	-0.090
I3	0.000	-1.796	-0.090
H4	-0.895	0.000	1.652
H5	0.895	0.000	1.652

	C1	I2	I3	H4	H5
C1		2.1249	2.1249	1.0814	1.0814
I2	2.1249		3.5923	2.6577	2.6577
I3	2.1249	3.5923		2.6577	2.6577
H4	1.0814	2.6577	2.6577		1.7896
H5	1.0814	2.6577	2.6577	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	115.408	I2	C1	H4	107.459
I2	C1	H5	107.459	I3	C1	H4	107.459
I3	C1	H5	107.459	H4	C1	H5	111.677

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: mPW1PW91/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	-0.347
2	I	-0.025
3	I	-0.025
4	H	0.198
5	H	0.198

	x	y	z	Total
	0.000	0.000	1.175	1.175
CHELPG
AIM
ESP

<r²>	212.469
(<r²>)^1/2	14.576

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)