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	hartrees
Energy at 0K	-47.401120
Energy at 298.15K	-47.403576
HF Energy	-47.401120
Nuclear repulsion energy	16.185473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2856	76.25
2	A₁	1138	1090	38.69
3	A₁	641	614	14.75
4	E	3047	2919	43.41
4	E	3047	2919	43.41
5	E	1492	1429	8.08
5	E	1492	1429	8.08
6	E	491	471	221.47
6	E	491	471	221.49

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	112.486	Li1	C2	H4	112.486
Li1	C2	H5	112.486	H3	C2	H4	106.296
H3	C2	H5	106.296	H4	C2	H5	106.295

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

using model chemistry: B3LYPultrafine/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	4.573	0.000	0.000
y	0.000	4.574	-0.000
z	0.000	-0.000	6.730

<r²>	18.869
(<r²>)^1/2	4.344

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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