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	hartrees
Energy at 0K	-47.381818
Energy at 298.15K	-47.384141
HF Energy	-47.381818
Nuclear repulsion energy	16.170601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2893	2878	96.19
2	A₁	1049	1043	21.81
3	A₁	606	603	14.37
4	E	2949	2933	37.83
4	E	2949	2933	37.83
5	E	1414	1406	4.95
5	E	1414	1406	4.95
6	E	425	423	164.43
6	E	425	423	164.42

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.590
C2	0.000	0.000	0.390
H3	0.000	1.020	0.810
H4	-0.883	-0.510	0.810
H5	0.883	-0.510	0.810

	Li1	C2	H3	H4	H5
Li1		1.9803	2.6081	2.6081	2.6081
C2	1.9803		1.1030	1.1030	1.1030
H3	2.6081	1.1030		1.7664	1.7664
H4	2.6081	1.1030	1.7664		1.7664
H5	2.6081	1.1030	1.7664	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.392	Li1	C2	H4	112.392
Li1	C2	H5	112.392	H3	C2	H4	106.399
H3	C2	H5	106.399	H4	C2	H5	106.399

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	0.246
2	C	-0.609
3	H	0.121
4	H	0.121
5	H	0.121

	x	y	z	Total
	0.000	0.000	-5.432	5.432
CHELPG
AIM
ESP

	x	y	z
x	5.629	0.000	0.000
y	0.000	5.630	0.001
z	0.000	0.001	9.088

<r²>	19.219
(<r²>)^1/2	4.384

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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