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	hartrees
Energy at 0K	-13746.291627
Energy at 298.15K
HF Energy	-13746.291627
Nuclear repulsion energy	610.684701

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	3393	2996	0.14	42.69	0.10	0.19
2	A₁	1627	1437	0.02	19.54	0.69	0.82
3	A₁	553	489	5.93	12.94	0.14	0.24
4	A₁	136	120	0.39	5.14	0.51	0.68
5	A₂	1235	1091	0.00	14.60	0.75	0.86
6	B₁	3516	3105	0.09	33.25	0.75	0.86
7	B₁	803	709	0.60	2.30	0.75	0.86
8	B₂	1308	1155	83.71	1.27	0.75	0.86
9	B₂	720	636	63.10	9.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.004
I2	0.000	1.835	-0.088
I3	0.000	-1.835	-0.088
H4	-0.887	0.000	1.650
H5	0.887	0.000	1.650

	C1	I2	I3	H4	H5
C1		2.1352	2.1352	1.0974	1.0974
I2	2.1352		3.6695	2.6784	2.6784
I3	2.1352	3.6695		2.6784	2.6784
H4	1.0974	2.6784	2.6784		1.7745
H5	1.0974	2.6784	2.6784	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	I3	118.476	I2	C1	H4	107.517
I2	C1	H5	107.517	I3	C1	H4	107.517
I3	C1	H5	107.517	H4	C1	H5	107.901

All results from a given calculation for CH₂I₂ (Diiodomethane)

using model chemistry: B1B95/STO-3G

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	-0.314
2	I	0.041
3	I	0.041
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	1.538	1.538
CHELPG
AIM
ESP

<r²>	407.917
(<r²>)^1/2	20.197

All results from a given calculation for CH2I2 (Diiodomethane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CH₂I₂ (Diiodomethane)