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	hartrees
Energy at 0K	-13821.210425
Energy at 298.15K
HF Energy	-13821.210425
Nuclear repulsion energy	610.754439

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	3162	3003	0.00	75.77	0.08	0.14
2	A₁	1471	1397	0.33	26.00	0.62	0.76
3	A₁	508	482	0.37	17.65	0.09	0.17
4	A₁	117	111	0.01	5.54	0.39	0.56
5	A₂	1105	1050	0.00	5.76	0.75	0.86
6	B₁	3251	3087	5.43	50.36	0.75	0.86
7	B₁	741	704	11.56	1.66	0.75	0.86
8	B₂	1188	1128	81.14	0.01	0.75	0.86
9	B₂	614	583	49.05	7.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.072
I2	0.000	1.824	-0.092
I3	0.000	-1.824	-0.092
H4	-0.899	0.000	1.683
H5	0.899	0.000	1.683

	C1	I2	I3	H4	H5
C1		2.1637	2.1637	1.0871	1.0871
I2	2.1637		3.6476	2.6993	2.6993
I3	2.1637	3.6476		2.6993	2.6993
H4	1.0871	2.6993	2.6993		1.7982
H5	1.0871	2.6993	2.6993	1.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	114.897	I2	C1	H4	107.603
I2	C1	H5	107.603	I3	C1	H4	107.603
I3	C1	H5	107.603	H4	C1	H5	111.602

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: mPW1PW91/3-21G*

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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Number	Element	Mulliken
1	C	-0.759
2	I	0.081
3	I	0.081
4	H	0.299
5	H	0.299

	x	y	z	Total
	0.000	0.000	1.208	1.208
CHELPG
AIM
ESP

<r²>	406.554
(<r²>)^1/2	20.163

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)