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	hartrees
Energy at 0K	-336.957974
Energy at 298.15K
HF Energy	-336.289917
Nuclear repulsion energy	61.889152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	3116	11.82
2	A₁	1307	1307	29.24
3	A₁	564	564	1.92
4	E	3226	3226	0.91
4	E	3226	3226	0.91
5	E	1492	1492	4.44
5	E	1492	1492	4.44
6	E	911	911	5.64
6	E	911	911	5.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.803
I2	0.000	0.000	0.325
H3	0.000	1.031	-2.133
H4	0.893	-0.515	-2.133
H5	-0.893	-0.515	-2.133

	C1	I2	H3	H4	H5
C1		2.1275	1.0825	1.0825	1.0825
I2	2.1275		2.6652	2.6652	2.6652
H3	1.0825	2.6652		1.7857	1.7857
H4	1.0825	2.6652	1.7857		1.7857
H5	1.0825	2.6652	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.758	I2	C1	H4	107.758
I2	C1	H5	107.758	H3	C1	H4	111.129
H3	C1	H5	111.129	H4	C1	H5	111.129

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

using model chemistry: CCSD/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/Def2TZVPP

States and conformations

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