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	hartrees
Energy at 0K	-334.703744
Energy at 298.15K
HF Energy	-334.291102
Nuclear repulsion energy	61.699980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2967	12.47
2	A₁	1308	1248	30.87
3	A₁	565	539	1.87
4	E	3221	3073	0.88
4	E	3221	3073	0.88
5	E	1490	1421	4.55
5	E	1490	1421	4.55
6	E	909	868	5.34
6	E	909	868	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.809
I2	0.000	0.000	0.326
H3	0.000	1.031	-2.142
H4	0.893	-0.515	-2.142
H5	-0.893	-0.515	-2.142

	C1	I2	H3	H4	H5
C1		2.1352	1.0831	1.0831	1.0831
I2	2.1352		2.6744	2.6744	2.6744
H3	1.0831	2.6744		1.7853	1.7853
H4	1.0831	2.6744	1.7853		1.7853
H5	1.0831	2.6744	1.7853	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.887	I2	C1	H4	107.887
I2	C1	H5	107.887	H3	C1	H4	111.008
H3	C1	H5	111.008	H4	C1	H5	111.008

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

using model chemistry: CCSD/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/cc-pVTZ-PP

States and conformations

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