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	hartrees
Energy at 0K	-47.409951
Energy at 298.15K	-47.412360
HF Energy	-47.409951
Nuclear repulsion energy	16.171984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2974	2867	103.54
2	A₁	1095	1056	3.13
3	A₁	626	604	26.16
4	E	3044	2935	44.90
4	E	3044	2935	44.89
5	E	1456	1404	1.27
5	E	1456	1404	1.27
6	E	467	450	166.42
6	E	467	450	166.40

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.593
C2	0.000	0.000	0.392
H3	0.000	1.019	0.809
H4	-0.883	-0.510	0.809
H5	0.883	-0.510	0.809

	Li1	C2	H3	H4	H5
Li1		1.9851	2.6092	2.6092	2.6092
C2	1.9851		1.1013	1.1013	1.1013
H3	2.6092	1.1013		1.7656	1.7656
H4	2.6092	1.1013	1.7656		1.7656
H5	2.6092	1.1013	1.7656	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.236	Li1	C2	H4	112.236
Li1	C2	H5	112.236	H3	C2	H4	106.570
H3	C2	H5	106.570	H4	C2	H5	106.570

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

using model chemistry: B3LYP/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	0.321
2	C	-0.662
3	H	0.114
4	H	0.114
5	H	0.114

	x	y	z	Total
	0.000	0.000	-5.529	5.529
CHELPG
AIM
ESP

	x	y	z
x	4.853	0.000	0.000
y	0.000	4.854	0.001
z	0.000	0.001	7.368

<r²>	19.100
(<r²>)^1/2	4.370

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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