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	hartrees
Energy at 0K	-47.339443
Energy at 298.15K	-47.341861
HF Energy	-47.339443
Nuclear repulsion energy	16.218339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2992	2872	69.11
2	A₁	1103	1059	0.16
3	A₁	628	603	30.63
4	E	3066	2943	48.56
4	E	3066	2943	48.56
5	E	1451	1393	0.52
5	E	1451	1393	0.52
6	E	467	448	176.16
6	E	467	448	176.12

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.590
C2	0.000	0.000	0.388
H3	0.000	1.013	0.813
H4	-0.878	-0.507	0.813
H5	0.878	-0.507	0.813

	Li1	C2	H3	H4	H5
Li1		1.9780	2.6071	2.6071	2.6071
C2	1.9780		1.0984	1.0984	1.0984
H3	2.6071	1.0984		1.7550	1.7550
H4	2.6071	1.0984	1.7550		1.7550
H5	2.6071	1.0984	1.7550	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.711	Li1	C2	H4	112.711
Li1	C2	H5	112.711	H3	C2	H4	106.046
H3	C2	H5	106.046	H4	C2	H5	106.046

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

using model chemistry: HSEh1PBE/TZVP

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	0.530
2	C	-0.828
3	H	0.100
4	H	0.100
5	H	0.100

	x	y	z	Total
	0.000	0.000	-5.580	5.580
CHELPG
AIM
ESP

	x	y	z
x	3.827	0.000	0.000
y	0.000	3.827	-0.000
z	0.000	-0.000	5.948

<r²>	18.761
(<r²>)^1/2	4.331

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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