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	hartrees
Energy at 0K	-47.354873
Energy at 298.15K	-47.357335
HF Energy	-47.354873
Nuclear repulsion energy	16.221654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3010	2874	63.93
2	A₁	1146	1094	10.86
3	A₁	645	616	29.06
4	E	3086	2946	45.95
4	E	3086	2946	45.95
5	E	1492	1425	5.91
5	E	1492	1425	5.91
6	E	489	466	209.53
6	E	489	466	209.54

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.587
C2	0.000	0.000	0.388
H3	0.000	1.014	0.812
H4	-0.878	-0.507	0.812
H5	0.878	-0.507	0.812

	Li1	C2	H3	H4	H5
Li1		1.9747	2.6048	2.6048	2.6048
C2	1.9747		1.0992	1.0992	1.0992
H3	2.6048	1.0992		1.7560	1.7560
H4	2.6048	1.0992	1.7560		1.7560
H5	2.6048	1.0992	1.7560	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.726	Li1	C2	H4	112.726
Li1	C2	H5	112.726	H3	C2	H4	106.029
H3	C2	H5	106.029	H4	C2	H5	106.029

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

using model chemistry: B1B95/6-31G**

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	0.375
2	C	-0.759
3	H	0.128
4	H	0.128
5	H	0.128

	x	y	z	Total
	0.000	0.000	-5.173	5.173
CHELPG
AIM
ESP

	x	y	z
x	4.326	0.000	0.000
y	0.000	4.326	-0.001
z	0.000	-0.001	5.634

<r²>	18.676
(<r²>)^1/2	4.322

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

using model chemistry: B1B95/6-31G**

States and conformations

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