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	hartrees
Energy at 0K	-337.597149
Energy at 298.15K
HF Energy	-337.597149
Nuclear repulsion energy	61.742860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	3101	8.97
2	A₁	1277	1277	23.03
3	A₁	554	554	2.15
4	E	3218	3218	0.26
4	E	3218	3218	0.26
5	E	1463	1463	5.83
5	E	1463	1463	5.83
6	E	896	896	6.86
6	E	896	896	6.86

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	-2.136
H4	0.895	-0.517	-2.136
H5	-0.895	-0.517	-2.136

	C1	I2	H3	H4	H5
C1		2.1334	1.0843	1.0843	1.0843
I2	2.1334		2.6699	2.6699	2.6699
H3	1.0843	2.6699		1.7899	1.7899
H4	1.0843	2.6699	1.7899		1.7899
H5	1.0843	2.6699	1.7899	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.626	I2	C1	H4	107.626
I2	C1	H5	107.626	H3	C1	H4	111.252
H3	C1	H5	111.252	H4	C1	H5	111.252

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

using model chemistry: HSEh1PBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.391
2	I	-0.074
3	H	0.155
4	H	0.155
5	H	0.155

	x	y	z	Total
	0.000	0.000	-1.720	1.720
CHELPG
AIM
ESP

<r²>	59.775
(<r²>)^1/2	7.731

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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