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	hartrees
Energy at 0K	-47.390679
Energy at 298.15K	-47.393199
HF Energy	-47.390679
Nuclear repulsion energy	16.161891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2965	2852	100.79
2	A₁	1148	1105	18.29
3	A₁	642	618	10.11
4	E	3047	2931	60.14
4	E	3047	2931	60.12
5	E	1510	1453	6.15
5	E	1510	1453	6.14
6	E	527	507	252.13
6	E	527	507	252.15

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.588
C2	0.000	0.000	0.393
H3	0.000	1.026	0.801
H4	-0.888	-0.513	0.801
H5	0.888	-0.513	0.801

	Li1	C2	H3	H4	H5
Li1		1.9816	2.6002	2.6002	2.6002
C2	1.9816		1.1038	1.1038	1.1038
H3	2.6002	1.1038		1.7766	1.7766
H4	2.6002	1.1038	1.7766		1.7766
H5	2.6002	1.1038	1.7766	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.678	Li1	C2	H4	111.678
Li1	C2	H5	111.678	H3	C2	H4	107.177
H3	C2	H5	107.177	H4	C2	H5	107.177

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

using model chemistry: TPSSh/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	0.411
2	C	-0.754
3	H	0.114
4	H	0.114
5	H	0.114

	x	y	z	Total
	0.000	0.000	-4.996	4.996
CHELPG
AIM
ESP

	x	y	z
x	4.554	0.000	0.000
y	0.000	4.553	0.001
z	0.000	0.001	6.561

<r²>	18.857
(<r²>)^1/2	4.342

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

using model chemistry: TPSSh/6-31G

States and conformations

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