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	hartrees
Energy at 0K	-47.307264
Energy at 298.15K	-47.309807
HF Energy	-47.307264
Nuclear repulsion energy	16.209517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3001	2868	74.40
2	A₁	1141	1091	3.29
3	A₁	659	630	13.75
4	E	3097	2960	46.28
4	E	3097	2960	46.27
5	E	1502	1436	3.11
5	E	1502	1436	3.11
6	E	539	515	250.14
6	E	539	515	250.15

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.580
C2	0.000	0.000	0.392
H3	0.000	1.026	0.795
H4	-0.888	-0.513	0.795
H5	0.888	-0.513	0.795

	Li1	C2	H3	H4	H5
Li1		1.9718	2.5870	2.5870	2.5870
C2	1.9718		1.1020	1.1020	1.1020
H3	2.5870	1.1020		1.7762	1.7762
H4	2.5870	1.1020	1.7762		1.7762
H5	2.5870	1.1020	1.7762	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.467	Li1	C2	H4	111.467
Li1	C2	H5	111.467	H3	C2	H4	107.404
H3	C2	H5	107.404	H4	C2	H5	107.404

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	Li	0.418
2	C	-0.809
3	H	0.130
4	H	0.130
5	H	0.130

	x	y	z	Total
	0.000	0.000	-5.003	5.003
CHELPG
AIM
ESP

	x	y	z
x	4.328	0.000	0.000
y	0.000	4.328	0.001
z	0.000	0.001	6.044

<r²>	18.696
(<r²>)^1/2	4.324

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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