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	hartrees
Energy at 0K	-47.382304
Energy at 298.15K	-47.384694
HF Energy	-47.382304
Nuclear repulsion energy	16.245953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2867	54.74
2	A₁	1100	1057	17.14
3	A₁	644	619	17.45
4	E	3056	2938	40.25
4	E	3056	2938	40.24
5	E	1444	1389	9.41
5	E	1444	1389	9.41
6	E	449	431	206.04
6	E	449	431	206.07

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.578
C2	0.000	0.000	0.383
H3	0.000	1.014	0.812
H4	-0.878	-0.507	0.812
H5	0.878	-0.507	0.812

	Li1	C2	H3	H4	H5
Li1		1.9615	2.5961	2.5961	2.5961
C2	1.9615		1.1010	1.1010	1.1010
H3	2.5961	1.1010		1.7567	1.7567
H4	2.5961	1.1010	1.7567		1.7567
H5	2.5961	1.1010	1.7567	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.897	Li1	C2	H4	112.897
Li1	C2	H5	112.897	H3	C2	H4	105.838
H3	C2	H5	105.838	H4	C2	H5	105.838

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

using model chemistry: B3PW91/6-31G(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	0.197
2	C	-0.533
3	H	0.112
4	H	0.112
5	H	0.112

	x	y	z	Total
	0.000	0.000	-5.259	5.259
CHELPG
AIM
ESP

<r²>	18.544
(<r²>)^1/2	4.306

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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