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	hartrees
Energy at 0K	-46.699813
Energy at 298.15K	-46.702303
HF Energy	-46.699813
Nuclear repulsion energy	16.027694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	2942	16.92
2	A₁	1280	1169	85.85
3	A₁	627	573	0.72
4	E	3368	3077	7.59
4	E	3368	3077	7.59
5	E	1644	1502	15.63
5	E	1644	1502	15.64
6	E	595	544	329.02
6	E	595	544	329.06

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.622
C2	0.000	0.000	0.402
H3	0.000	1.023	0.818
H4	-0.886	-0.511	0.818
H5	0.886	-0.511	0.818

	Li1	C2	H3	H4	H5
Li1		2.0243	2.6460	2.6460	2.6460
C2	2.0243		1.1042	1.1042	1.1042
H3	2.6460	1.1042		1.7716	1.7716
H4	2.6460	1.1042	1.7716		1.7716
H5	2.6460	1.1042	1.7716	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.134	Li1	C2	H4	112.134
Li1	C2	H5	112.134	H3	C2	H4	106.682
H3	C2	H5	106.682	H4	C2	H5	106.682

All results from a given calculation for CH₃Li (methyl lithium)

using model chemistry: PBEPBE/STO-3G

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	Li	0.101
2	C	-0.281
3	H	0.060
4	H	0.060
5	H	0.060

	x	y	z	Total
	0.000	0.000	-3.367	3.367
CHELPG
AIM
ESP

<r²>	19.019
(<r²>)^1/2	4.361

All results from a given calculation for CH3Li (methyl lithium)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₃Li (methyl lithium)