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	hartrees
Energy at 0K	-47.408202
Energy at 298.15K	-47.410607
HF Energy	-47.408202
Nuclear repulsion energy	16.254575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2974	2870	60.82
2	A₁	1100	1062	39.51
3	A₁	642	619	10.91
4	E	3040	2933	38.03
4	E	3040	2933	38.03
5	E	1452	1401	10.81
5	E	1452	1401	10.81
6	E	458	442	208.16
6	E	458	442	208.18

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.577
C2	0.000	0.000	0.385
H3	0.000	1.016	0.808
H4	-0.879	-0.508	0.808
H5	0.879	-0.508	0.808

	Li1	C2	H3	H4	H5
Li1		1.9614	2.5918	2.5918	2.5918
C2	1.9614		1.1001	1.1001	1.1001
H3	2.5918	1.1001		1.7589	1.7589
H4	2.5918	1.1001	1.7589		1.7589
H5	2.5918	1.1001	1.7589	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.619	Li1	C2	H4	112.619
Li1	C2	H5	112.619	H3	C2	H4	106.148
H3	C2	H5	106.148	H4	C2	H5	106.148

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	0.155
2	C	-0.427
3	H	0.090
4	H	0.090
5	H	0.090

	x	y	z	Total
	0.000	0.000	-5.074	5.074
CHELPG
AIM
ESP

	x	y	z
x	4.647	0.000	0.000
y	0.000	4.647	-0.000
z	0.000	-0.000	6.838

<r²>	18.686
(<r²>)^1/2	4.323

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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