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	hartrees
Energy at 0K	-47.408205
Energy at 298.15K	-47.410609
HF Energy	-47.408205
Nuclear repulsion energy	16.254602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2871	60.73
2	A₁	1100	1062	39.24
3	A₁	642	619	11.00
4	E	3040	2934	38.04
4	E	3040	2934	38.03
5	E	1452	1401	10.82
5	E	1452	1401	10.82
6	E	457	441	208.23
6	E	457	441	208.25

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.577
C2	0.000	0.000	0.385
H3	0.000	1.016	0.808
H4	-0.879	-0.508	0.808
H5	0.879	-0.508	0.808

	Li1	C2	H3	H4	H5
Li1		1.9614	2.5918	2.5918	2.5918
C2	1.9614		1.1001	1.1001	1.1001
H3	2.5918	1.1001		1.7589	1.7589
H4	2.5918	1.1001	1.7589		1.7589
H5	2.5918	1.1001	1.7589	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.620	Li1	C2	H4	112.620
Li1	C2	H5	112.620	H3	C2	H4	106.147
H3	C2	H5	106.147	H4	C2	H5	106.147

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.155
2	C	-0.427
3	H	0.090
4	H	0.090
5	H	0.090

	x	y	z	Total
	0.000	0.000	-5.074	5.074
CHELPG
AIM
ESP

<r²>	18.686
(<r²>)^1/2	4.323

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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