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	hartrees
Energy at 0K	-47.420381
Energy at 298.15K	-47.422714
HF Energy	-47.420381
Nuclear repulsion energy	16.226639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2947	2947	86.74
2	A₁	1105	1105	3.80
3	A₁	625	625	27.26
4	E	3004	3004	56.52
4	E	3004	3004	56.53
5	E	1455	1455	5.39
5	E	1455	1455	5.40
6	E	423	423	164.02
6	E	423	423	163.99

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.585
C2	0.000	0.000	0.385
H3	0.000	1.013	0.814
H4	-0.877	-0.507	0.814
H5	0.877	-0.507	0.814

	Li1	C2	H3	H4	H5
Li1		1.9698	2.6040	2.6040	2.6040
C2	1.9698		1.1003	1.1003	1.1003
H3	2.6040	1.1003		1.7548	1.7548
H4	2.6040	1.1003	1.7548		1.7548
H5	2.6040	1.1003	1.7548	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.953	Li1	C2	H4	112.953
Li1	C2	H5	112.953	H3	C2	H4	105.776
H3	C2	H5	105.776	H4	C2	H5	105.776

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

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.260
2	C	-0.541
3	H	0.094
4	H	0.094
5	H	0.094

	x	y	z	Total
	0.000	0.000	-5.677	5.677
CHELPG
AIM
ESP

	x	y	z
x	5.070	0.000	0.000
y	0.000	5.069	-0.000
z	0.000	-0.000	7.064

<r²>	18.776
(<r²>)^1/2	4.333

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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