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	hartrees
Energy at 0K	-47.423233
Energy at 298.15K	-47.425575
HF Energy	-47.423233
Nuclear repulsion energy	16.234874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2946	2946	87.53
2	A₁	1104	1104	3.62
3	A₁	626	626	27.10
4	E	3003	3003	56.64
4	E	3003	3003	56.64
5	E	1455	1455	5.40
5	E	1455	1455	5.40
6	E	424	424	164.22
6	E	424	424	164.20

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.584
C2	0.000	0.000	0.385
H3	0.000	1.013	0.813
H4	-0.877	-0.506	0.813
H5	0.877	-0.506	0.813

	Li1	C2	H3	H4	H5
Li1		1.9692	2.6022	2.6022	2.6022
C2	1.9692		1.0996	1.0996	1.0996
H3	2.6022	1.0996		1.7545	1.7545
H4	2.6022	1.0996	1.7545		1.7545
H5	2.6022	1.0996	1.7545	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.894	Li1	C2	H4	112.894
Li1	C2	H5	112.894	H3	C2	H4	105.843
H3	C2	H5	105.843	H4	C2	H5	105.843

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	0.124
2	C	-0.786
3	H	0.221
4	H	0.221
5	H	0.221

	x	y	z	Total
	0.000	0.000	-5.676	5.676
CHELPG
AIM
ESP

	x	y	z
x	5.059	0.000	0.000
y	0.000	5.058	-0.000
z	0.000	-0.000	7.053

<r²>	18.759
(<r²>)^1/2	4.331

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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