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	hartrees
Energy at 0K	-47.336853
Energy at 298.15K	-47.339219
HF Energy	-47.336853
Nuclear repulsion energy	16.245396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2980	2862	72.84
2	A₁	1101	1057	1.46
3	A₁	634	609	27.61
4	E	3051	2930	51.16
4	E	3051	2930	51.18
5	E	1447	1390	3.03
5	E	1447	1390	3.02
6	E	435	418	181.08
6	E	435	418	181.04

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.580
C2	0.000	0.000	0.384
H3	0.000	1.013	0.813
H4	-0.877	-0.507	0.813
H5	0.877	-0.507	0.813

	Li1	C2	H3	H4	H5
Li1		1.9633	2.5982	2.5982	2.5982
C2	1.9633		1.1004	1.1004	1.1004
H3	2.5982	1.1004		1.7550	1.7550
H4	2.5982	1.1004	1.7550		1.7550
H5	2.5982	1.1004	1.7550	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.957	Li1	C2	H4	112.957
Li1	C2	H5	112.957	H3	C2	H4	105.771
H3	C2	H5	105.771	H4	C2	H5	105.771

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

using model chemistry: HSEh1PBE/6-311G**

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	0.439
2	C	-0.735
3	H	0.099
4	H	0.099
5	H	0.099

	x	y	z	Total
	0.000	0.000	-5.484	5.484
CHELPG
AIM
ESP

	x	y	z
x	4.380	0.000	0.000
y	0.000	4.379	-0.000
z	0.000	-0.000	5.781

<r²>	18.625
(<r²>)^1/2	4.316

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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