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	hartrees
Energy at 0K	-47.314870
Energy at 298.15K	-47.317334
HF Energy	-47.314870
Nuclear repulsion energy	16.196856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3007	2866	64.28
2	A₁	1139	1086	14.78
3	A₁	649	619	20.75
4	E	3085	2940	43.19
4	E	3085	2940	43.18
5	E	1489	1419	5.55
5	E	1489	1419	5.55
6	E	489	466	214.79
6	E	489	466	214.80

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.588
C2	0.000	0.000	0.388
H3	0.000	1.017	0.812
H4	-0.880	-0.508	0.812
H5	0.880	-0.508	0.812

	Li1	C2	H3	H4	H5
Li1		1.9764	2.6066	2.6066	2.6066
C2	1.9764		1.1014	1.1014	1.1014
H3	2.6066	1.1014		1.7607	1.7607
H4	2.6066	1.1014	1.7607		1.7607
H5	2.6066	1.1014	1.7607	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.635	Li1	C2	H4	112.635
Li1	C2	H5	112.635	H3	C2	H4	106.130
H3	C2	H5	106.130	H4	C2	H5	106.130

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

using model chemistry: PBE1PBE/6-31G**

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	0.377
2	C	-0.798
3	H	0.140
4	H	0.140
5	H	0.140

	x	y	z	Total
	0.000	0.000	-5.150	5.150
CHELPG
AIM
ESP

<r²>	18.704
(<r²>)^1/2	4.325

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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