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	hartrees
Energy at 0K	-47.401122
Energy at 298.15K	-47.403578
HF Energy	-47.401122
Nuclear repulsion energy	16.185531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2863	76.46
2	A₁	1138	1093	39.23
3	A₁	641	615	14.56
4	E	3048	2927	43.40
4	E	3048	2927	43.39
5	E	1492	1433	8.11
5	E	1492	1433	8.11
6	E	491	472	221.61
6	E	491	472	221.64

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.590
C2	0.000	0.000	0.390
H3	0.000	1.018	0.811
H4	-0.881	-0.509	0.811
H5	0.881	-0.509	0.811

	Li1	C2	H3	H4	H5
Li1		1.9796	2.6078	2.6078	2.6078
C2	1.9796		1.1016	1.1016	1.1016
H3	2.6078	1.1016		1.7629	1.7629
H4	2.6078	1.1016	1.7629		1.7629
H5	2.6078	1.1016	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.487	Li1	C2	H4	112.487
Li1	C2	H5	112.487	H3	C2	H4	106.295
H3	C2	H5	106.295	H4	C2	H5	106.295

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

using model chemistry: B3LYP/6-31G*

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	0.346
2	C	-0.693
3	H	0.116
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	-5.003	5.003
CHELPG
AIM
ESP

	x	y	z
x	4.575	0.000	0.000
y	0.000	4.575	0.001
z	0.000	0.001	6.746

<r²>	18.869
(<r²>)^1/2	4.344

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

using model chemistry: B3LYP/6-31G*

States and conformations

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