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	hartrees
Energy at 0K	-13877.466485
Energy at 298.15K
HF Energy	-13877.466485
Nuclear repulsion energy	613.496332

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	3161	3030	0.26	79.30	0.08	0.15
2	A₁	1431	1371	0.05	19.41	0.52	0.69
3	A₁	498	477	0.28	18.21	0.10	0.19
4	A₁	119	114	0.03	6.07	0.42	0.59
5	A₂	1096	1050	0.00	3.57	0.75	0.86
6	B₁	3249	3114	3.50	47.42	0.75	0.86
7	B₁	735	704	11.52	1.42	0.75	0.86
8	B₂	1177	1128	109.06	0.11	0.75	0.86
9	B₂	593	569	55.33	8.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.045
I2	0.000	1.819	-0.090
I3	0.000	-1.819	-0.090
H4	-0.894	0.000	1.658
H5	0.894	0.000	1.658

	C1	I2	I3	H4	H5
C1		2.1444	2.1444	1.0842	1.0842
I2	2.1444		3.6389	2.6770	2.6770
I3	2.1444	3.6389		2.6770	2.6770
H4	1.0842	2.6770	2.6770		1.7879
H5	1.0842	2.6770	2.6770	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	116.086	I2	C1	H4	107.425
I2	C1	H5	107.425	I3	C1	H4	107.425
I3	C1	H5	107.425	H4	C1	H5	111.089

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: PBE1PBE/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	-0.822
2	I	0.088
3	I	0.088
4	H	0.323
5	H	0.323

	x	y	z	Total
	0.000	0.000	1.353	1.353
CHELPG
AIM
ESP

<r²>	404.703
(<r²>)^1/2	20.117

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)