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	hartrees
Energy at 0K	-47.020990
Energy at 298.15K	-47.023494
HF Energy	-47.020990
Nuclear repulsion energy	16.203313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2649	92.70
2	A₁	1236	1056	4.71
3	A₁	655	560	29.00
4	E	3159	2700	80.21
4	E	3159	2700	80.21
5	E	1584	1354	5.47
5	E	1584	1354	5.47
6	E	504	430	189.87
6	E	504	430	189.87

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.605
C2	0.000	0.000	0.395
H3	0.000	1.010	0.814
H4	-0.874	-0.505	0.814
H5	0.874	-0.505	0.814

	Li1	C2	H3	H4	H5
Li1		1.9999	2.6205	2.6205	2.6205
C2	1.9999		1.0929	1.0929	1.0929
H3	2.6205	1.0929		1.7489	1.7489
H4	2.6205	1.0929	1.7489		1.7489
H5	2.6205	1.0929	1.7489	1.7489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.501	Li1	C2	H4	112.501
Li1	C2	H5	112.501	H3	C2	H4	106.279
H3	C2	H5	106.279	H4	C2	H5	106.279

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

using model chemistry: ROHF/6-31G**

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	0.419
2	C	-0.617
3	H	0.066
4	H	0.066
5	H	0.066

	x	y	z	Total
	0.000	0.000	-5.716	5.716
CHELPG
AIM
ESP

<r²>	18.679
(<r²>)^1/2	4.322

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

using model chemistry: ROHF/6-31G**

States and conformations

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