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	hartrees
Energy at 0K	-47.054839
Energy at 298.15K	-47.057358
HF Energy	-47.054839
Nuclear repulsion energy	16.166404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2866	62.63
2	A₁	1145	1099	13.66
3	A₁	671	644	12.25
4	E	3063	2940	41.19
4	E	3063	2940	41.20
5	E	1537	1475	4.86
5	E	1537	1475	4.86
6	E	516	495	279.08
6	E	516	495	279.08

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.590
C2	0.000	0.000	0.393
H3	0.000	1.023	0.804
H4	-0.886	-0.512	0.804
H5	0.886	-0.512	0.804

	Li1	C2	H3	H4	H5
Li1		1.9823	2.6032	2.6032	2.6032
C2	1.9823		1.1030	1.1030	1.1030
H3	2.6032	1.1030		1.7726	1.7726
H4	2.6032	1.1030	1.7726		1.7726
H5	2.6032	1.1030	1.7726	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.894	Li1	C2	H4	111.894
Li1	C2	H5	111.894	H3	C2	H4	106.943
H3	C2	H5	106.943	H4	C2	H5	106.943

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

using model chemistry: HSEh1PBE/3-21G*

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	0.414
2	C	-0.922
3	H	0.169
4	H	0.169
5	H	0.169

	x	y	z	Total
	0.000	0.000	-4.826	4.826
CHELPG
AIM
ESP

	x	y	z
x	4.406	0.000	0.000
y	0.000	4.406	-0.001
z	0.000	-0.001	6.712

<r²>	18.821
(<r²>)^1/2	4.338

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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