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	hartrees
Energy at 0K	-47.322764
Energy at 298.15K	-47.325068
HF Energy	-47.322764
Nuclear repulsion energy	16.183951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2909	2909	82.07
2	A₁	1036	1036	8.55
3	A₁	617	617	20.02
4	E	2978	2978	37.43
4	E	2978	2978	37.43
5	E	1394	1394	4.42
5	E	1394	1394	4.42
6	E	414	414	164.86
6	E	414	414	164.86

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.584
C2	0.000	0.000	0.386
H3	0.000	1.020	0.812
H4	-0.883	-0.510	0.812
H5	0.883	-0.510	0.812

	Li1	C2	H3	H4	H5
Li1		1.9703	2.6039	2.6039	2.6039
C2	1.9703		1.1048	1.1048	1.1048
H3	2.6039	1.1048		1.7659	1.7659
H4	2.6039	1.1048	1.7659		1.7659
H5	2.6039	1.1048	1.7659	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.665	Li1	C2	H4	112.665
Li1	C2	H5	112.665	H3	C2	H4	106.098
H3	C2	H5	106.098	H4	C2	H5	106.098

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

using model chemistry: PBEPBEultrafine/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	0.298
2	C	-0.615
3	H	0.106
4	H	0.106
5	H	0.106

	x	y	z	Total
	0.000	0.000	-5.480	5.480
CHELPG
AIM
ESP

<r²>	19.018
(<r²>)^1/2	4.361

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

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

States and conformations

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