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	hartrees
Energy at 0K	-6959.873094
Energy at 298.15K
HF Energy	-6959.873094
Nuclear repulsion energy	119.234236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2975	11.06
2	A₁	1295	1239	28.33
3	A₁	550	526	3.08
4	E	3227	3087	0.58
4	E	3227	3087	0.58
5	E	1470	1406	8.44
5	E	1470	1406	8.44
6	E	907	868	8.52
6	E	907	868	8.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.822
I2	0.000	0.000	0.328
H3	0.000	1.034	-2.152
H4	0.895	-0.517	-2.152
H5	-0.895	-0.517	-2.152

	C1	I2	H3	H4	H5
C1		2.1504	1.0850	1.0850	1.0850
I2	2.1504		2.6869	2.6869	2.6869
H3	1.0850	2.6869		1.7904	1.7904
H4	1.0850	2.6869	1.7904		1.7904
H5	1.0850	2.6869	1.7904	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.690	I2	C1	H4	107.690
I2	C1	H5	107.690	H3	C1	H4	111.192
H3	C1	H5	111.192	H4	C1	H5	111.192

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

using model chemistry: mPW1PW91/6-311G**

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	-0.508
2	I	-0.031
3	H	0.180
4	H	0.180
5	H	0.180

	x	y	z	Total
	0.000	0.000	-1.894	1.894
CHELPG
AIM
ESP

<r²>	64.225
(<r²>)^1/2	8.014

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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