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	hartrees
Energy at 0K	-47.134480
Energy at 298.15K	-47.136993
HF Energy	-47.134480
Nuclear repulsion energy	16.157925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2862	75.44
2	A₁	1141	1101	42.09
3	A₁	659	636	6.67
4	E	3032	2925	38.77
4	E	3032	2925	38.77
5	E	1538	1484	7.70
5	E	1538	1484	7.69
6	E	513	495	287.74
6	E	513	495	287.75

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.592
C2	0.000	0.000	0.395
H3	0.000	1.024	0.803
H4	-0.887	-0.512	0.803
H5	0.887	-0.512	0.803

	Li1	C2	H3	H4	H5
Li1		1.9868	2.6051	2.6051	2.6051
C2	1.9868		1.1024	1.1024	1.1024
H3	2.6051	1.1024		1.7734	1.7734
H4	2.6051	1.1024	1.7734		1.7734
H5	2.6051	1.1024	1.7734	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.759	Li1	C2	H4	111.759
Li1	C2	H5	111.759	H3	C2	H4	107.090
H3	C2	H5	107.090	H4	C2	H5	107.090

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

using model chemistry: B3LYPultrafine/3-21G

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	0.384
2	C	-0.837
3	H	0.151
4	H	0.151
5	H	0.151

	x	y	z	Total
	0.000	0.000	-4.643	4.643
CHELPG
AIM
ESP

	x	y	z
x	4.754	0.000	0.000
y	0.000	4.755	-0.000
z	0.000	-0.000	7.667

<r²>	19.036
(<r²>)^1/2	4.363

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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