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	hartrees
Energy at 0K	-47.422967
Energy at 298.15K	-47.425314
HF Energy	-47.422967
Nuclear repulsion energy	16.235827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2945	2945	85.24
2	A₁	1108	1108	5.95
3	A₁	627	627	25.66
4	E	3003	3003	56.74
4	E	3003	3003	56.75
5	E	1456	1456	6.05
5	E	1456	1456	6.05
6	E	426	426	171.30
6	E	426	426	171.28

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.584
C2	0.000	0.000	0.385
H3	0.000	1.012	0.814
H4	-0.877	-0.506	0.814
H5	0.877	-0.506	0.814

	Li1	C2	H3	H4	H5
Li1		1.9686	2.6027	2.6027	2.6027
C2	1.9686		1.0996	1.0996	1.0996
H3	2.6027	1.0996		1.7536	1.7536
H4	2.6027	1.0996	1.7536		1.7536
H5	2.6027	1.0996	1.7536	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.968	Li1	C2	H4	112.968
Li1	C2	H5	112.968	H3	C2	H4	105.759
H3	C2	H5	105.759	H4	C2	H5	105.759

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

using model chemistry: TPSSh/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	0.333
2	C	-0.584
3	H	0.084
4	H	0.084
5	H	0.084

	x	y	z	Total
	0.000	0.000	-5.620	5.620
CHELPG
AIM
ESP

	x	y	z
x	4.896	0.000	0.000
y	0.000	4.896	-0.000
z	0.000	-0.000	6.743

<r²>	18.729
(<r²>)^1/2	4.328

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

using model chemistry: TPSSh/cc-pVQZ

States and conformations

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