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	hartrees
Energy at 0K	-47.395314
Energy at 298.15K	-47.397651
HF Energy	-47.395314
Nuclear repulsion energy	16.263995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2968	2842	73.08
2	A₁	1086	1039	0.05
3	A₁	633	606	32.57
4	E	3035	2905	45.21
4	E	3035	2905	45.21
5	E	1438	1377	3.47
5	E	1438	1377	3.47
6	E	421	403	164.28
6	E	421	403	164.29

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.579
C2	0.000	0.000	0.384
H3	0.000	1.012	0.810
H4	-0.877	-0.506	0.810
H5	0.877	-0.506	0.810

	Li1	C2	H3	H4	H5
Li1		1.9635	2.5951	2.5951	2.5951
C2	1.9635		1.0983	1.0983	1.0983
H3	2.5951	1.0983		1.7535	1.7535
H4	2.5951	1.0983	1.7535		1.7535
H5	2.5951	1.0983	1.7535	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.816	Li1	C2	H4	112.816
Li1	C2	H5	112.816	H3	C2	H4	105.929
H3	C2	H5	105.929	H4	C2	H5	105.929

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

using model chemistry: B3PW91/6-311+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	0.350
2	C	-0.690
3	H	0.113
4	H	0.113
5	H	0.113

	x	y	z	Total
	0.000	0.000	-5.692	5.692
CHELPG
AIM
ESP

<r²>	18.648
(<r²>)^1/2	4.318

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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