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	hartrees
Energy at 0K	-47.370901
Energy at 298.15K	-47.373225
HF Energy	-47.370901
Nuclear repulsion energy	16.172893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2988	2988	58.75
2	A₁	1075	1075	0.04
3	A₁	633	633	35.48
4	E	3058	3058	44.55
4	E	3058	3058	45.82
5	E	1415	1415	3.40
5	E	1415	1415	3.10
6	E	415	415	153.20
6	E	414	414	154.99

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.589
C2	0.000	0.000	0.388
H3	0.000	1.018	0.814
H4	-0.882	-0.509	0.814
H5	0.882	-0.509	0.814

	Li1	C2	H3	H4	H5
Li1		1.9765	2.6097	2.6097	2.6097
C2	1.9765		1.1039	1.1039	1.1039
H3	2.6097	1.1039		1.7637	1.7637
H4	2.6097	1.1039	1.7637		1.7637
H5	2.6097	1.1039	1.7637	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.719	Li1	C2	H4	112.719
Li1	C2	H5	112.719	H3	C2	H4	106.037
H3	C2	H5	106.037	H4	C2	H5	106.037

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.186
2	C	0.808
3	H	-0.332
4	H	-0.332
5	H	-0.332

	x	y	z	Total
	0.000	0.000	-5.730	5.730
CHELPG
AIM
ESP

	x	y	z
x	4.798	0.000	0.000
y	0.000	4.811	-0.023
z	0.000	-0.023	6.276

<r²>	18.878
(<r²>)^1/2	4.345

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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