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	hartrees
Energy at 0K	-50.753985
Energy at 298.15K
HF Energy	-50.753985
Nuclear repulsion energy	24.053433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3274	2946	46.24	183.25	0.00	0.00
2	A₁	1454	1308	53.85	13.79	0.47	0.64
3	A₁	529	476	14.10	73.58	0.35	0.51
4	E	3412	3070	10.27	80.80	0.75	0.86
4	E	3412	3070	10.27	80.80	0.75	0.86
5	E	1614	1453	7.11	18.43	0.75	0.86
5	E	1614	1453	7.11	18.43	0.75	0.86
6	E	1011	910	16.65	13.42	0.75	0.86
6	E	1011	910	16.65	13.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.848
I2	0.000	0.000	0.332
H3	0.000	1.026	-2.170
H4	0.889	-0.513	-2.170
H5	-0.889	-0.513	-2.170

	C1	I2	H3	H4	H5
C1		2.1804	1.0753	1.0753	1.0753
I2	2.1804		2.7042	2.7042	2.7042
H3	1.0753	2.7042		1.7773	1.7773
H4	1.0753	2.7042	1.7773		1.7773
H5	1.0753	2.7042	1.7773	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	H3	107.398	I2	C1	H4	107.398
I2	C1	H5	107.398	H3	C1	H4	111.462
H3	C1	H5	111.462	H4	C1	H5	111.462

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

using model chemistry: HF/LANL2DZ

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	-0.798
2	I	0.053
3	H	0.248
4	H	0.248
5	H	0.248

	x	y	z	Total
	0.000	0.000	-2.117	2.117
CHELPG
AIM
ESP

<r²>	55.182
(<r²>)^1/2	7.428

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

using model chemistry: HF/LANL2DZ

States and conformations

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