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	hartrees
Energy at 0K	-47.397795
Energy at 298.15K	-47.400289
HF Energy	-47.397795
Nuclear repulsion energy	16.149476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2851	91.94
2	A₁	1108	1065	0.93
3	A₁	637	612	13.45
4	E	3062	2943	52.42
4	E	3062	2943	52.42
5	E	1482	1424	0.51
5	E	1482	1424	0.51
6	E	520	500	263.90
6	E	520	500	263.91

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.588
C2	0.000	0.000	0.396
H3	0.000	1.030	0.796
H4	-0.892	-0.515	0.796
H5	0.892	-0.515	0.796

	Li1	C2	H3	H4	H5
Li1		1.9836	2.5961	2.5961	2.5961
C2	1.9836		1.1046	1.1046	1.1046
H3	2.5961	1.1046		1.7838	1.7838
H4	2.5961	1.1046	1.7838		1.7838
H5	2.5961	1.1046	1.7838	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.201	Li1	C2	H4	111.201
Li1	C2	H5	111.201	H3	C2	H4	107.688
H3	C2	H5	107.688	H4	C2	H5	107.688

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

using model chemistry: B3LYP/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	Li	0.499
2	C	-1.074
3	H	0.192
4	H	0.192
5	H	0.192

	x	y	z	Total
	0.000	0.000	-5.064	5.064
CHELPG
AIM
ESP

<r²>	18.927
(<r²>)^1/2	4.350

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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