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	hartrees
Energy at 0K	-334.762450
Energy at 298.15K
HF Energy	-334.291168
Nuclear repulsion energy	61.685157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3111	3111
2	A₁	1296	1296
3	A₁	555	555
4	E	3203	3203
4	E	3203	3203
5	E	1488	1488
5	E	1488	1488
6	E	899	899
6	E	898	898

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	0.892	-0.515	-2.141
H5	-0.892	-0.515	-2.141

	C1	I2	H3	H4	H5
C1		2.1373	1.0811	1.0811	1.0811
I2	2.1373		2.6736	2.6736	2.6736
H3	1.0811	2.6736		1.7831	1.7831
H4	1.0811	2.6736	1.7831		1.7831
H5	1.0811	2.6736	1.7831	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.777	I2	C1	H4	107.777
I2	C1	H5	107.777	H3	C1	H4	111.111
H3	C1	H5	111.111	H4	C1	H5	111.111

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

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

States and conformations

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