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	hartrees
Energy at 0K	-47.323966
Energy at 298.15K	-47.326284
HF Energy	-47.323966
Nuclear repulsion energy	16.187881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2908	2888	74.79
2	A₁	1041	1034	26.00
3	A₁	619	615	17.46
4	E	2976	2956	39.60
4	E	2976	2956	39.60
5	E	1397	1387	7.26
5	E	1397	1387	7.26
6	E	419	416	184.14
6	E	419	416	184.14

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.583
C2	0.000	0.000	0.385
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		1.9677	2.6044	2.6044	2.6044
C2	1.9677		1.1052	1.1052	1.1052
H3	2.6044	1.1052		1.7639	1.7639
H4	2.6044	1.1052	1.7639		1.7639
H5	2.6044	1.1052	1.7639	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.857	Li1	C2	H4	112.857
Li1	C2	H5	112.857	H3	C2	H4	105.884
H3	C2	H5	105.884	H4	C2	H5	105.884

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.210
2	C	-0.422
3	H	0.071
4	H	0.071
5	H	0.071

	x	y	z	Total
	0.000	0.000	-5.280	5.280
CHELPG
AIM
ESP

	x	y	z
x	5.269	0.000	0.000
y	0.000	5.269	0.001
z	0.000	0.001	7.534

<r²>	18.965
(<r²>)^1/2	4.355

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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