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	hartrees
Energy at 0K	-47.384787
Energy at 298.15K	-47.387139
HF Energy	-47.384787
Nuclear repulsion energy	16.160597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2902	2902	85.52
2	A₁	1056	1056	34.33
3	A₁	606	606	13.27
4	E	2959	2959	37.91
4	E	2959	2959	37.90
5	E	1417	1417	6.31
5	E	1417	1417	6.31
6	E	442	442	175.63
6	E	442	442	175.64

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.593
C2	0.000	0.000	0.391
H3	0.000	1.019	0.812
H4	-0.883	-0.510	0.812
H5	0.883	-0.510	0.812

	Li1	C2	H3	H4	H5
Li1		1.9837	2.6123	2.6123	2.6123
C2	1.9837		1.1029	1.1029	1.1029
H3	2.6123	1.1029		1.7652	1.7652
H4	2.6123	1.1029	1.7652		1.7652
H5	2.6123	1.1029	1.7652	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.476	Li1	C2	H4	112.476
Li1	C2	H5	112.476	H3	C2	H4	106.307
H3	C2	H5	106.307	H4	C2	H5	106.307

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

using model chemistry: BLYP/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	0.669
2	C	-0.905
3	H	0.079
4	H	0.079
5	H	0.079

	x	y	z	Total
	0.000	0.000	-5.332	5.332
CHELPG
AIM
ESP

	x	y	z
x	5.303	0.000	0.000
y	0.000	5.304	0.001
z	0.000	0.001	8.237

<r²>	19.174
(<r²>)^1/2	4.379

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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