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	hartrees
Energy at 0K	-47.035824
Energy at 298.15K	-47.038302
HF Energy	-47.035824
Nuclear repulsion energy	16.059051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2907	2880	63.68
2	A₁	1082	1072	70.62
3	A₁	643	637	3.20
4	E	2986	2959	29.94
4	E	2986	2959	29.94
5	E	1490	1476	9.20
5	E	1490	1476	9.20
6	E	502	498	307.40
6	E	502	498	307.40

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.599
C2	0.000	0.000	0.396
H3	0.000	1.032	0.807
H4	-0.894	-0.516	0.807
H5	0.894	-0.516	0.807

	Li1	C2	H3	H4	H5
Li1		1.9947	2.6175	2.6175	2.6175
C2	1.9947		1.1107	1.1107	1.1107
H3	2.6175	1.1107		1.7873	1.7873
H4	2.6175	1.1107	1.7873		1.7873
H5	2.6175	1.1107	1.7873	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.708	Li1	C2	H4	111.708
Li1	C2	H5	111.708	H3	C2	H4	107.145
H3	C2	H5	107.145	H4	C2	H5	107.145

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

using model chemistry: PBEPBE/3-21G

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	0.363
2	C	-0.877
3	H	0.171
4	H	0.171
5	H	0.171

	x	y	z	Total
	0.000	0.000	-4.330	4.330
CHELPG
AIM
ESP

<r²>	19.391
(<r²>)^1/2	4.404

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

using model chemistry: PBEPBE/3-21G

States and conformations

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