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	hartrees
Energy at 0K	-47.362028
Energy at 298.15K	-47.364421
HF Energy	-47.362028
Nuclear repulsion energy	16.286892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3002	2875	55.16
2	A₁	1099	1053	21.51
3	A₁	643	616	16.71
4	E	3080	2949	39.08
4	E	3080	2949	39.08
5	E	1450	1389	9.18
5	E	1450	1389	9.18
6	E	450	431	200.50
6	E	450	431	200.53

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.575
C2	0.000	0.000	0.383
H3	0.000	1.012	0.809
H4	-0.876	-0.506	0.809
H5	0.876	-0.506	0.809

	Li1	C2	H3	H4	H5
Li1		1.9578	2.5899	2.5899	2.5899
C2	1.9578		1.0978	1.0978	1.0978
H3	2.5899	1.0978		1.7522	1.7522
H4	2.5899	1.0978	1.7522		1.7522
H5	2.5899	1.0978	1.7522	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.853	Li1	C2	H4	112.853
Li1	C2	H5	112.853	H3	C2	H4	105.888
H3	C2	H5	105.888	H4	C2	H5	105.888

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

using model chemistry: B1B95/6-31G(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	0.200
2	C	-0.501
3	H	0.100
4	H	0.100
5	H	0.100

	x	y	z	Total
	0.000	0.000	-5.245	5.245
CHELPG
AIM
ESP

<r²>	18.507
(<r²>)^1/2	4.302

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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