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	hartrees
Energy at 0K	-46.796831
Energy at 298.15K	-46.799363
HF Energy	-46.796831
Nuclear repulsion energy	16.116374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	2926	6.92
2	A₁	1344	1200	69.61
3	A₁	649	579	2.30
4	E	3423	3054	4.06
4	E	3423	3054	4.06
5	E	1697	1515	14.30
5	E	1697	1515	14.30
6	E	611	546	321.93
6	E	611	546	321.97

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.613
C2	0.000	0.000	0.398
H3	0.000	1.016	0.817
H4	-0.880	-0.508	0.817
H5	0.880	-0.508	0.817

	Li1	C2	H3	H4	H5
Li1		2.0109	2.6335	2.6335	2.6335
C2	2.0109		1.0988	1.0988	1.0988
H3	2.6335	1.0988		1.7595	1.7595
H4	2.6335	1.0988	1.7595		1.7595
H5	2.6335	1.0988	1.7595	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.404	Li1	C2	H4	112.404
Li1	C2	H5	112.404	H3	C2	H4	106.385
H3	C2	H5	106.385	H4	C2	H5	106.385

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

using model chemistry: B3LYP/STO-3G

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	0.128
2	C	-0.277
3	H	0.050
4	H	0.050
5	H	0.050

	x	y	z	Total
	0.000	0.000	-3.656	3.656
CHELPG
AIM
ESP

	x	y	z
x	3.709	0.000	0.000
y	0.000	3.710	-0.000
z	0.000	-0.000	5.059

<r²>	18.755
(<r²>)^1/2	4.331

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

using model chemistry: B3LYP/STO-3G

States and conformations

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