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	hartrees
Energy at 0K	-13877.092549
Energy at 298.15K
HF Energy	-13877.092549
Nuclear repulsion energy	605.890580

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	3073	3041	0.25	80.57	0.08	0.15
2	A₁	1378	1364	0.01	21.63	0.52	0.68
3	A₁	470	465	0.21	16.82	0.10	0.18
4	A₁	113	112	0.02	8.10	0.40	0.58
5	A₂	1048	1037	0.00	3.30	0.75	0.86
6	B₁	3160	3128	2.59	47.86	0.75	0.86
7	B₁	707	699	11.61	1.49	0.75	0.86
8	B₂	1125	1114	106.79	0.01	0.75	0.86
9	B₂	537	532	80.38	5.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.050
I2	0.000	1.844	-0.091
I3	0.000	-1.844	-0.091
H4	-0.903	0.000	1.664
H5	0.903	0.000	1.664

	C1	I2	I3	H4	H5
C1		2.1684	2.1684	1.0915	1.0915
I2	2.1684		3.6882	2.7008	2.7008
I3	2.1684	3.6882		2.7008	2.7008
H4	1.0915	2.7008	2.7008		1.8051
H5	1.0915	2.7008	2.7008	1.8051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.518	I2	C1	H4	107.211
I2	C1	H5	107.211	I3	C1	H4	107.211
I3	C1	H5	107.211	H4	C1	H5	111.551

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBEPBEultrafine/6-311G*

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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Number	Element	Mulliken
1	C	-0.795
2	I	0.085
3	I	0.085
4	H	0.312
5	H	0.312

	x	y	z	Total
	0.000	0.000	1.304	1.304
CHELPG
AIM
ESP

<r²>	414.479
(<r²>)^1/2	20.359

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)