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	hartrees
Energy at 0K	-47.419762
Energy at 298.15K	-47.422117
HF Energy	-47.419762
Nuclear repulsion energy	16.223474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2951	2951	82.34
2	A₁	1110	1110	8.08
3	A₁	627	627	26.78
4	E	3008	3008	54.99
4	E	3008	3008	54.99
5	E	1457	1457	6.22
5	E	1457	1457	6.22
6	E	432	432	176.65
6	E	432	432	176.65

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.586
C2	0.000	0.000	0.385
H3	0.000	1.013	0.815
H4	-0.877	-0.506	0.815
H5	0.877	-0.506	0.815

	Li1	C2	H3	H4	H5
Li1		1.9710	2.6059	2.6059	2.6059
C2	1.9710		1.1001	1.1001	1.1001
H3	2.6059	1.1001		1.7539	1.7539
H4	2.6059	1.1001	1.7539		1.7539
H5	2.6059	1.1001	1.7539	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.013	Li1	C2	H4	113.013
Li1	C2	H5	113.013	H3	C2	H4	105.709
H3	C2	H5	105.709	H4	C2	H5	105.709

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

using model chemistry: TPSSh/Def2TZVPP

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	0.716
2	C	-0.878
3	H	0.054
4	H	0.054
5	H	0.054

	x	y	z	Total
	0.000	0.000	-5.635	5.635
CHELPG
AIM
ESP

	x	y	z
x	4.744	0.000	0.000
y	0.000	4.744	0.001
z	0.000	0.001	6.420

<r²>	18.737
(<r²>)^1/2	4.329

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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