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	hartrees
Energy at 0K	-6930.446474
Energy at 298.15K	-6930.447558
HF Energy	-6930.446474
Nuclear repulsion energy	118.293142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3070	0.16
2	A	3236	3067	0.13
3	A	3128	2965	7.42
4	A	1538	1458	11.85
5	A	1536	1456	11.56
6	A	1366	1294	11.94
7	A	933	884	11.44
8	A	930	882	11.32
9	A	573	543	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	-1.841	0.000	-0.000
I2	0.332	-0.000	0.000
H3	-2.178	-0.097	1.031
H4	-2.178	0.941	-0.431
H5	-2.178	-0.844	-0.600

	C1	I2	H3	H4	H5
C1		2.1725	1.0886	1.0887	1.0887
I2	2.1725		2.7146	2.7145	2.7146
H3	1.0886	2.7146		1.7930	1.7929
H4	1.0887	2.7145	1.7930		1.7932
H5	1.0887	2.7146	1.7929	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	108.029	I2	C1	H4	108.024
I2	C1	H5	108.027	H3	C1	H4	110.872
H3	C1	H5	110.867	H4	C1	H5	110.891

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

using model chemistry: wB97X-D/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	-0.786
2	I	0.013
3	H	0.258
4	H	0.258
5	H	0.258

	x	y	z	Total
	-1.689	0.000	0.000	1.689
CHELPG
AIM
ESP

	x	y	z
x	6.939	0.001	0.001
y	0.001	4.345	0.001
z	0.001	0.001	4.345

<r²>	64.832
(<r²>)^1/2	8.052

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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