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	hartrees
Energy at 0K	-47.304626
Energy at 298.15K	-47.306951
HF Energy	-47.304626
Nuclear repulsion energy	16.032725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2908	2891	79.35
2	A₁	1027	1021	58.16
3	A₁	616	612	11.85
4	E	2987	2969	34.17
4	E	2987	2969	34.17
5	E	1372	1364	9.47
5	E	1372	1364	9.47
6	E	428	426	200.27
6	E	428	426	200.26

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.598
C2	0.000	0.000	0.387
H3	0.000	1.027	0.824
H4	-0.890	-0.514	0.824
H5	0.890	-0.514	0.824

	Li1	C2	H3	H4	H5
Li1		1.9850	2.6309	2.6309	2.6309
C2	1.9850		1.1165	1.1165	1.1165
H3	2.6309	1.1165		1.7795	1.7795
H4	2.6309	1.1165	1.7795		1.7795
H5	2.6309	1.1165	1.7795	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.043	Li1	C2	H4	113.043
Li1	C2	H5	113.043	H3	C2	H4	105.675
H3	C2	H5	105.675	H4	C2	H5	105.675

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.204
2	C	-0.266
3	H	0.021
4	H	0.021
5	H	0.021

	x	y	z	Total
	0.000	0.000	-5.106	5.106
CHELPG
AIM
ESP

	x	y	z
x	5.137	0.000	0.000
y	0.000	5.137	-0.000
z	0.000	-0.000	7.562

<r²>	19.214
(<r²>)^1/2	4.383

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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