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	hartrees
Energy at 0K	-47.035071
Energy at 298.15K	-47.037484
HF Energy	-47.035071
Nuclear repulsion energy	16.260402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2788	88.37
2	A₁	1192	1083	1.15
3	A₁	643	584	39.47
4	E	3116	2832	77.00
4	E	3116	2832	77.00
5	E	1556	1414	2.90
5	E	1556	1414	2.90
6	E	450	409	160.60
6	E	450	409	160.60

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.593
C2	0.000	0.000	0.392
H3	0.000	1.009	0.809
H4	-0.874	-0.504	0.809
H5	0.874	-0.504	0.809

	Li1	C2	H3	H4	H5
Li1		1.9846	2.6052	2.6052	2.6052
C2	1.9846		1.0918	1.0918	1.0918
H3	2.6052	1.0918		1.7475	1.7475
H4	2.6052	1.0918	1.7475		1.7475
H5	2.6052	1.0918	1.7475	1.7475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.467	Li1	C2	H4	112.467
Li1	C2	H5	112.467	H3	C2	H4	106.316
H3	C2	H5	106.316	H4	C2	H5	106.316

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.481
2	C	-0.745
3	H	0.088
4	H	0.088
5	H	0.088

	x	y	z	Total
	0.000	0.000	-5.982	5.982
CHELPG
AIM
ESP

<r²>	18.643
(<r²>)^1/2	4.318

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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