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	hartrees
Energy at 0K	-334.762143
Energy at 298.15K
HF Energy	-334.291169
Nuclear repulsion energy	61.694360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3112	3112
2	A₁	1297	1297
3	A₁	556	556
4	E	3204	3204
4	E	3204	3204
5	E	1488	1488
5	E	1488	1488
6	E	899	899
6	E	899	899

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.811
I2	0.000	0.000	0.326
H3	0.000	1.029	-2.141
H4	0.891	-0.515	-2.141
H5	-0.891	-0.515	-2.141

	C1	I2	H3	H4	H5
C1		2.1370	1.0810	1.0810	1.0810
I2	2.1370		2.6733	2.6733	2.6733
H3	1.0810	2.6733		1.7829	1.7829
H4	1.0810	2.6733	1.7829		1.7829
H5	1.0810	2.6733	1.7829	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.786	I2	C1	H4	107.786
I2	C1	H5	107.786	H3	C1	H4	111.103
H3	C1	H5	111.103	H4	C1	H5	111.103

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

using model chemistry: CCSD(T)=FULL/cc-pVTZ-PP

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

using model chemistry: CCSD(T)=FULL/cc-pVTZ-PP

States and conformations

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