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	hartrees
Energy at 0K	-47.383030
Energy at 298.15K	-47.385433
HF Energy	-47.383030
Nuclear repulsion energy	16.170709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2863	93.28
2	A₁	1099	1055	0.09
3	A₁	629	604	33.62
4	E	3061	2939	46.79
4	E	3061	2939	46.78
5	E	1451	1393	1.17
5	E	1451	1393	1.17
6	E	462	444	170.36
6	E	462	444	170.39

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.593
C2	0.000	0.000	0.390
H3	0.000	1.017	0.813
H4	-0.881	-0.509	0.813
H5	0.881	-0.509	0.813

	Li1	C2	H3	H4	H5
Li1		1.9837	2.6126	2.6126	2.6126
C2	1.9837		1.1018	1.1018	1.1018
H3	2.6126	1.1018		1.7623	1.7623
H4	2.6126	1.1018	1.7623		1.7623
H5	2.6126	1.1018	1.7623	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.556	Li1	C2	H4	112.556
Li1	C2	H5	112.556	H3	C2	H4	106.218
H3	C2	H5	106.218	H4	C2	H5	106.218

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

using model chemistry: B3PW91/6-31+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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Number	Element	Mulliken
1	Li	0.330
2	C	-0.709
3	H	0.126
4	H	0.126
5	H	0.126

	x	y	z	Total
	0.000	0.000	-5.619	5.619
CHELPG
AIM
ESP

	x	y	z
x	4.663	0.000	0.000
y	0.000	4.664	0.001
z	0.000	0.001	6.608

<r²>	18.923
(<r²>)^1/2	4.350

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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