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	hartrees
Energy at 0K	-336.975393
Energy at 298.15K
HF Energy	-336.289883
Nuclear repulsion energy	61.732807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3095	3095
2	A₁	1287	1287
3	A₁	552	552
4	E	3207	3207
4	E	3207	3207
5	E	1478	1478
5	E	1478	1478
6	E	899	899
6	E	898	898

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.808
I2	0.000	0.000	0.326
H3	0.000	1.033	-2.137
H4	0.895	-0.517	-2.137
H5	-0.895	-0.517	-2.137

	C1	I2	H3	H4	H5
C1		2.1340	1.0842	1.0842	1.0842
I2	2.1340		2.6704	2.6704	2.6704
H3	1.0842	2.6704		1.7897	1.7897
H4	1.0842	2.6704	1.7897		1.7897
H5	1.0842	2.6704	1.7897	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.635	I2	C1	H4	107.635
I2	C1	H5	107.635	H3	C1	H4	111.244
H3	C1	H5	111.244	H4	C1	H5	111.244

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

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP

States and conformations

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