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	hartrees
Energy at 0K	-47.326278
Energy at 298.15K	-47.328668
HF Energy	-47.326278
Nuclear repulsion energy	16.233372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2974	2850	77.68
2	A₁	1148	1100	0.59
3	A₁	637	610	28.95
4	E	3040	2914	58.56
4	E	3040	2914	58.55
5	E	1479	1418	1.76
5	E	1479	1418	1.76
6	E	447	429	186.29
6	E	447	429	186.29

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.583
C2	0.000	0.000	0.381
H3	0.000	1.010	0.820
H4	-0.875	-0.505	0.820
H5	0.875	-0.505	0.820

	Li1	C2	H3	H4	H5
Li1		1.9643	2.6066	2.6066	2.6066
C2	1.9643		1.1012	1.1012	1.1012
H3	2.6066	1.1012		1.7495	1.7495
H4	2.6066	1.1012	1.7495		1.7495
H5	2.6066	1.1012	1.7495	1.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.471	Li1	C2	H4	113.470
Li1	C2	H5	113.470	H3	C2	H4	105.193
H3	C2	H5	105.193	H4	C2	H5	105.193

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

using model chemistry: PBE1PBE/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	Li	0.493
2	C	-1.084
3	H	0.197
4	H	0.197
5	H	0.197

	x	y	z	Total
	0.000	0.000	-5.481	5.481
CHELPG
AIM
ESP

<r²>	18.647
(<r²>)^1/2	4.318

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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