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	hartrees
Energy at 0K	-47.324587
Energy at 298.15K	-47.327042
HF Energy	-47.269630
Nuclear repulsion energy	16.206918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3028	3028	66.17
2	A₁	1130	1130	40.07
3	A₁	635	635	15.22
4	E	3106	3106	43.26
4	E	3106	3106	43.25
5	E	1495	1495	9.36
5	E	1495	1495	9.36
6	E	489	489	216.57
6	E	489	489	216.59

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.594
C2	0.000	0.000	0.393
H3	0.000	1.015	0.808
H4	-0.879	-0.508	0.808
H5	0.879	-0.508	0.808

	Li1	C2	H3	H4	H5
Li1		1.9879	2.6079	2.6079	2.6079
C2	1.9879		1.0966	1.0966	1.0966
H3	2.6079	1.0966		1.7586	1.7586
H4	2.6079	1.0966	1.7586		1.7586
H5	2.6079	1.0966	1.7586	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.196	Li1	C2	H4	112.196
Li1	C2	H5	112.196	H3	C2	H4	106.614
H3	C2	H5	106.614	H4	C2	H5	106.614

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

using model chemistry: B2PLYP/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	0.347
2	C	-0.556
3	H	0.070
4	H	0.070
5	H	0.070

	x	y	z	Total
	0.000	0.000	-5.115	5.115
CHELPG
AIM
ESP

<r²>	18.864
(<r²>)^1/2	4.343

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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