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	hartrees
Energy at 0K	-47.422789
Energy at 298.15K	-47.425141
HF Energy	-47.422789
Nuclear repulsion energy	16.267744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2961	2863	81.77
2	A₁	1087	1051	2.83
3	A₁	629	608	25.42
4	E	3019	2920	42.85
4	E	3019	2920	42.84
5	E	1448	1400	3.65
5	E	1448	1400	3.65
6	E	430	416	162.19
6	E	430	416	162.19

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.580
C2	0.000	0.000	0.387
H3	0.000	1.013	0.807
H4	-0.878	-0.507	0.807
H5	0.878	-0.507	0.807

	Li1	C2	H3	H4	H5
Li1		1.9666	2.5929	2.5929	2.5929
C2	1.9666		1.0970	1.0970	1.0970
H3	2.5929	1.0970		1.7553	1.7553
H4	2.5929	1.0970	1.7553		1.7553
H5	2.5929	1.0970	1.7553	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.510	Li1	C2	H4	112.510
Li1	C2	H5	112.510	H3	C2	H4	106.269
H3	C2	H5	106.269	H4	C2	H5	106.269

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

using model chemistry: B3LYP/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	0.289
2	C	-0.639
3	H	0.117
4	H	0.117
5	H	0.117

	x	y	z	Total
	0.000	0.000	-5.610	5.610
CHELPG
AIM
ESP

<r²>	18.823
(<r²>)^1/2	4.339

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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