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	hartrees
Energy at 0K	-47.089628
Energy at 298.15K	-47.091997
Nuclear repulsion energy	16.195538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2937	2893	70.01
2	A₁	1037	1021	0.30
3	A₁	638	629	31.93
4	E	3030	2984	27.61
4	E	3030	2984	27.60
5	E	1385	1364	0.41
5	E	1385	1364	0.41
6	E	448	441	170.68
6	E	448	441	170.70

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.574
C2	0.000	0.000	0.384
H3	0.000	1.024	0.807
H4	-0.887	-0.512	0.807
H5	0.887	-0.512	0.807

	Li1	C2	H3	H4	H5
Li1		1.9580	2.5919	2.5919	2.5919
C2	1.9580		1.1078	1.1078	1.1078
H3	2.5919	1.1078		1.7734	1.7734
H4	2.5919	1.1078	1.7734		1.7734
H5	2.5919	1.1078	1.7734	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.448	Li1	C2	H4	112.448
Li1	C2	H5	112.448	H3	C2	H4	106.337
H3	C2	H5	106.337	H4	C2	H5	106.337

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

using model chemistry: LSDA/6-31+G**

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	0.303
2	C	-0.756
3	H	0.151
4	H	0.151
5	H	0.151

	x	y	z	Total
	0.000	0.000	-5.367	5.367
CHELPG
AIM
ESP

	x	y	z
x	4.998	0.000	0.000
y	0.000	4.999	0.001
z	0.000	0.001	7.283

<r²>	18.971
(<r²>)^1/2	4.356

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

using model chemistry: LSDA/6-31+G**

States and conformations

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