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	hartrees
Energy at 0K	-18.836335
Energy at 298.15K
HF Energy	-18.836335
Nuclear repulsion energy	17.636975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	3070	18.53
2	A₁	1331	1331	18.58
3	A₁	518	518	2.70
4	E	3213	3213	7.58
4	E	3213	3213	7.70
5	E	1479	1479	11.96
5	E	1479	1479	11.93
6	E	921	921	17.93
6	E	921	921	17.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.840
I2	0.000	0.000	0.331
H3	0.000	1.037	-2.174
H4	0.898	-0.518	-2.174
H5	-0.898	-0.518	-2.174

	C1	I2	H3	H4	H5
C1		2.1717	1.0890	1.0890	1.0890
I2	2.1717		2.7110	2.7110	2.7110
H3	1.0890	2.7110		1.7958	1.7958
H4	1.0890	2.7110	1.7958		1.7958
H5	1.0890	2.7110	1.7958	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.819	I2	C1	H4	107.819
I2	C1	H5	107.819	H3	C1	H4	111.072
H3	C1	H5	111.072	H4	C1	H5	111.072

All results from a given calculation for CH₃I (methyl iodide)

using model chemistry: B1B95/CEP-121G

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	-0.820
2	I	0.125
3	H	0.232
4	H	0.232
5	H	0.232

	x	y	z	Total
	0.000	0.000	-1.758	1.758
CHELPG
AIM
ESP

	x	y	z
x	2.205	0.000	0.000
y	0.000	2.208	-0.000
z	0.000	-0.000	7.032

<r²>	48.236
(<r²>)^1/2	6.945

All results from a given calculation for CH3I (methyl iodide)

using model chemistry: B1B95/CEP-121G

States and conformations

All results from a given calculation for CH₃I (methyl iodide)