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	hartrees
Energy at 0K	-6930.681195
Energy at 298.15K
HF Energy	-6930.681195
Nuclear repulsion energy	117.485587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	2986	10.14
2	A₁	1359	1297	22.21
3	A₁	543	518	5.17
4	E	3243	3096	0.95
4	E	3243	3096	0.95
5	E	1534	1464	14.73
5	E	1534	1464	14.73
6	E	937	895	12.39
6	E	937	895	12.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.853
I2	0.000	0.000	0.334
H3	0.000	1.036	-2.185
H4	0.897	-0.518	-2.185
H5	-0.897	-0.518	-2.185

	C1	I2	H3	H4	H5
C1		2.1870	1.0877	1.0877	1.0877
I2	2.1870		2.7232	2.7232	2.7232
H3	1.0877	2.7232		1.7942	1.7942
H4	1.0877	2.7232	1.7942		1.7942
H5	1.0877	2.7232	1.7942	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.748	I2	C1	H4	107.748
I2	C1	H5	107.748	H3	C1	H4	111.139
H3	C1	H5	111.139	H4	C1	H5	111.139

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

using model chemistry: mPW1PW91/3-21G

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	-0.925
2	I	0.110
3	H	0.272
4	H	0.272
5	H	0.272

	x	y	z	Total
	0.000	0.000	-1.813	1.813
CHELPG
AIM
ESP

<r²>	65.565
(<r²>)^1/2	8.097

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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